REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xca_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF IE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.641 32.600 0.067 0.000 1.302 2 I N 4.858 125.493 120.570 0.109 0.000 2.439 2 I HA 0.499 4.671 4.170 0.002 0.000 0.283 2 I C -0.964 175.273 176.117 0.199 0.000 1.023 2 I CA -0.893 60.518 61.300 0.185 0.000 1.100 2 I CB 1.992 40.074 38.000 0.137 0.000 1.238 2 I HN 0.407 nan 8.210 nan 0.000 0.445 3 V N 7.198 127.255 119.914 0.239 0.000 2.483 3 V HA 0.442 4.563 4.120 0.002 0.000 0.295 3 V C -0.251 175.982 176.094 0.231 0.000 1.035 3 V CA -0.666 61.776 62.300 0.238 0.000 0.896 3 V CB 2.271 34.261 31.823 0.278 0.000 0.986 3 V HN 0.504 nan 8.190 nan 0.000 0.447 4 L N 5.420 126.766 121.223 0.204 0.000 2.342 4 L HA 0.627 4.968 4.340 0.002 0.000 0.276 4 L C -1.216 175.740 176.870 0.143 0.000 0.997 4 L CA -0.455 54.473 54.840 0.146 0.000 0.838 4 L CB 1.132 43.242 42.059 0.085 0.000 1.224 4 L HN 0.663 nan 8.230 nan 0.000 0.416 5 F N 5.996 125.908 119.950 -0.063 0.000 2.421 5 F HA 0.728 5.257 4.527 0.003 0.000 0.337 5 F C -1.144 174.524 175.800 -0.220 0.000 1.105 5 F CA -0.481 57.371 58.000 -0.246 0.000 1.049 5 F CB 1.582 40.348 39.000 -0.390 0.000 1.139 5 F HN 0.123 nan 8.300 nan 0.000 0.479 6 V N 4.643 123.913 119.914 -1.073 0.000 2.604 6 V HA 0.387 4.508 4.120 0.002 0.000 0.305 6 V C -1.426 173.944 176.094 -1.207 0.000 1.043 6 V CA -0.710 61.086 62.300 -0.840 0.000 0.888 6 V CB 1.869 33.461 31.823 -0.385 0.000 0.995 6 V HN 0.790 nan 8.190 nan 0.000 0.429 7 D N 2.433 122.380 120.400 -0.756 0.000 2.788 7 D HA 0.564 5.205 4.640 0.002 0.000 0.247 7 D C -0.907 175.281 176.300 -0.187 0.000 1.236 7 D CA -0.412 53.224 54.000 -0.607 0.000 0.898 7 D CB 1.120 41.700 40.800 -0.367 0.000 1.401 7 D HN 0.207 nan 8.370 nan 0.000 0.549 8 F N 1.686 121.444 119.950 -0.321 0.000 2.529 8 F HA 0.220 4.749 4.527 0.003 0.000 0.365 8 F C 1.022 176.764 175.800 -0.098 0.000 1.102 8 F CA -0.752 57.104 58.000 -0.240 0.000 1.271 8 F CB 0.087 38.851 39.000 -0.395 0.000 1.120 8 F HN 0.240 nan 8.300 nan 0.000 0.579 9 D N 2.317 122.775 120.400 0.097 0.000 2.389 9 D HA 0.030 4.671 4.640 0.002 0.000 0.247 9 D C 0.435 176.699 176.300 -0.060 0.000 1.128 9 D CA 0.006 54.058 54.000 0.087 0.000 0.884 9 D CB 0.127 40.954 40.800 0.046 0.000 1.194 9 D HN 0.609 nan 8.370 nan 0.000 0.441 10 Y N 0.314 120.800 120.300 0.309 0.000 2.922 10 Y HA -0.364 4.187 4.550 0.002 0.000 0.220 10 Y C 0.912 176.921 175.900 0.182 0.000 1.086 10 Y CA -0.374 57.840 58.100 0.190 0.000 0.937 10 Y CB -2.322 36.261 38.460 0.205 0.000 1.125 10 Y HN 0.292 nan 8.280 nan 0.000 0.514 11 F N 1.261 121.179 119.950 -0.053 0.000 2.050 11 F HA -0.385 4.144 4.527 0.002 0.000 0.294 11 F C 2.166 177.967 175.800 0.001 0.000 1.113 11 F CA 2.330 60.325 58.000 -0.009 0.000 1.225 11 F CB -0.889 38.191 39.000 0.133 0.000 0.953 11 F HN 0.364 nan 8.300 nan 0.000 0.501 12 Y N 0.062 120.048 120.300 -0.523 0.000 2.207 12 Y HA -0.116 4.435 4.550 0.003 0.000 0.287 12 Y C 2.602 178.093 175.900 -0.682 0.000 1.156 12 Y CA 0.816 58.275 58.100 -1.069 0.000 1.182 12 Y CB -1.746 36.217 38.460 -0.827 0.000 0.979 12 Y HN 0.194 nan 8.280 nan 0.000 0.521 13 A N -0.313 122.462 122.820 -0.075 0.000 1.873 13 A HA -0.229 4.092 4.320 0.002 0.000 0.215 13 A C 2.269 179.904 177.584 0.085 0.000 1.186 13 A CA 1.602 53.678 52.037 0.064 0.000 0.616 13 A CB -0.865 18.270 19.000 0.225 0.000 0.823 13 A HN 0.481 nan 8.150 nan 0.000 0.442 14 Q N -0.198 119.625 119.800 0.039 0.000 2.226 14 Q HA -0.118 4.224 4.340 0.002 0.000 0.204 14 Q C 1.823 177.760 176.000 -0.106 0.000 0.975 14 Q CA 1.624 57.377 55.803 -0.084 0.000 0.866 14 Q CB -0.174 28.210 28.738 -0.589 0.000 0.915 14 Q HN 0.416 nan 8.270 nan 0.000 0.440 15 V N 1.189 120.967 119.914 -0.227 0.000 2.427 15 V HA -0.200 3.921 4.120 0.002 0.000 0.248 15 V C 2.132 178.197 176.094 -0.048 0.000 1.051 15 V CA 1.703 63.894 62.300 -0.182 0.000 1.048 15 V CB -0.373 31.254 31.823 -0.327 0.000 0.666 15 V HN 0.350 nan 8.190 nan 0.000 0.456 16 E N 0.018 120.198 120.200 -0.033 0.000 2.106 16 E HA -0.209 4.142 4.350 0.002 0.000 0.192 16 E C 2.184 178.809 176.600 0.041 0.000 0.984 16 E CA 1.060 57.484 56.400 0.040 0.000 0.806 16 E CB -0.138 29.594 29.700 0.054 0.000 0.750 16 E HN 0.686 nan 8.360 nan 0.000 0.458 17 E N 0.305 120.535 120.200 0.049 0.000 2.072 17 E HA -0.109 4.243 4.350 0.002 0.000 0.191 17 E C 2.205 178.829 176.600 0.039 0.000 0.985 17 E CA 0.831 57.269 56.400 0.064 0.000 0.801 17 E CB 0.090 29.861 29.700 0.117 0.000 0.750 17 E HN -0.000 nan 8.360 nan 0.000 0.452 18 V N 1.034 120.960 119.914 0.021 0.000 2.332 18 V HA -0.235 3.886 4.120 0.002 0.000 0.248 18 V C 1.907 178.009 176.094 0.014 0.000 1.055 18 V CA 1.324 63.629 62.300 0.009 0.000 1.038 18 V CB -0.221 31.597 31.823 -0.008 0.000 0.651 18 V HN 0.228 nan 8.190 nan 0.000 0.450 19 L N -0.214 121.020 121.223 0.018 0.000 2.599 19 L HA 0.187 4.529 4.340 0.002 0.000 0.230 19 L C 0.945 177.829 176.870 0.023 0.000 1.141 19 L CA 1.146 55.998 54.840 0.020 0.000 0.877 19 L CB -0.814 41.260 42.059 0.025 0.000 1.009 19 L HN 0.436 nan 8.230 nan 0.000 0.447 20 N N -1.462 117.254 118.700 0.027 0.000 2.926 20 N HA 0.087 4.829 4.740 0.002 0.000 0.201 20 N C -2.219 173.309 175.510 0.029 0.000 1.419 20 N CA -0.531 52.535 53.050 0.027 0.000 0.838 20 N CB 0.893 39.398 38.487 0.030 0.000 1.534 20 N HN -0.216 nan 8.380 nan 0.000 0.569 21 P HA -0.253 nan 4.420 nan 0.000 0.219 21 P C 1.488 178.804 177.300 0.027 0.000 1.149 21 P CA 1.531 64.648 63.100 0.028 0.000 0.835 21 P CB 0.161 31.874 31.700 0.022 0.000 0.778 22 S N -1.255 114.459 115.700 0.024 0.000 2.400 22 S HA -0.177 4.295 4.470 0.002 0.000 0.232 22 S C 1.825 176.439 174.600 0.024 0.000 1.025 22 S CA 1.229 59.442 58.200 0.022 0.000 0.993 22 S CB -1.584 61.628 63.200 0.020 0.000 0.808 22 S HN 0.151 nan 8.310 nan 0.000 0.478 23 L N 0.696 121.935 121.223 0.028 0.000 2.156 23 L HA 0.067 4.409 4.340 0.002 0.000 0.208 23 L C 1.007 177.895 176.870 0.030 0.000 1.095 23 L CA 0.595 55.452 54.840 0.028 0.000 0.770 23 L CB -0.515 41.565 42.059 0.035 0.000 0.914 23 L HN 0.215 nan 8.230 nan 0.000 0.439 24 K N 0.535 120.958 120.400 0.039 0.000 2.524 24 K HA 0.089 4.410 4.320 0.002 0.000 0.279 24 K C 1.157 177.774 176.600 0.028 0.000 0.993 24 K CA 0.679 56.993 56.287 0.044 0.000 1.030 24 K CB 0.100 32.629 32.500 0.049 0.000 0.891 24 K HN 0.286 nan 8.250 nan 0.000 0.488 25 G N 2.007 110.820 108.800 0.022 0.000 2.320 25 G HA2 -0.298 3.663 3.960 0.002 0.000 0.242 25 G HA3 -0.298 3.663 3.960 0.002 0.000 0.242 25 G C -0.059 174.849 174.900 0.013 0.000 1.033 25 G CA 0.101 45.210 45.100 0.016 0.000 0.620 25 G HN 0.534 nan 8.290 nan 0.000 0.517 26 K N 1.111 121.516 120.400 0.008 0.000 2.095 26 K HA 0.520 4.842 4.320 0.002 0.000 0.252 26 K C -2.777 173.813 176.600 -0.016 0.000 0.977 26 K CA -1.953 54.334 56.287 0.000 0.000 0.900 26 K CB 1.403 33.903 32.500 -0.001 0.000 1.060 26 K HN -0.006 nan 8.250 nan 0.000 0.449 27 P HA 0.115 nan 4.420 nan 0.000 0.282 27 P C -1.159 176.075 177.300 -0.110 0.000 1.262 27 P CA -0.282 62.786 63.100 -0.053 0.000 0.773 27 P CB 0.810 32.483 31.700 -0.044 0.000 0.879 28 V N 4.831 124.677 119.914 -0.114 0.000 2.604 28 V HA 0.437 4.559 4.120 0.002 0.000 0.305 28 V C -0.167 175.827 176.094 -0.167 0.000 1.043 28 V CA -0.658 61.565 62.300 -0.128 0.000 0.888 28 V CB 2.406 34.207 31.823 -0.036 0.000 0.995 28 V HN 0.172 nan 8.190 nan 0.000 0.429 29 V N 4.783 124.547 119.914 -0.251 0.000 2.447 29 V HA 0.367 4.489 4.120 0.002 0.000 0.292 29 V C -0.230 175.827 176.094 -0.062 0.000 1.021 29 V CA -0.654 61.521 62.300 -0.209 0.000 0.850 29 V CB 1.779 33.350 31.823 -0.421 0.000 1.005 29 V HN 0.605 nan 8.190 nan 0.000 0.426 30 V N 4.170 124.087 119.914 0.006 0.000 2.455 30 V HA 0.296 4.417 4.120 0.002 0.000 0.273 30 V C 0.242 176.365 176.094 0.048 0.000 1.045 30 V CA -0.072 62.278 62.300 0.082 0.000 0.976 30 V CB 0.835 32.737 31.823 0.132 0.000 0.993 30 V HN 1.011 nan 8.190 nan 0.000 0.475 31 C N 4.503 123.805 119.300 0.003 0.000 2.529 31 C HA 0.687 5.148 4.460 0.002 0.000 0.329 31 C C 0.199 175.020 174.990 -0.282 0.000 1.194 31 C CA -0.910 57.956 59.018 -0.253 0.000 1.779 31 C CB 1.540 28.861 27.740 -0.698 0.000 2.322 31 C HN 0.566 nan 8.230 nan 0.000 0.500 32 V N 2.506 122.239 119.914 -0.302 0.000 2.275 32 V HA 0.283 4.404 4.120 0.002 0.000 0.272 32 V C -0.581 175.374 176.094 -0.232 0.000 1.028 32 V CA -0.032 62.185 62.300 -0.138 0.000 0.810 32 V CB -0.400 31.404 31.823 -0.031 0.000 1.043 32 V HN 0.696 nan 8.190 nan 0.000 0.453 33 F N 2.948 122.904 119.950 0.011 0.000 2.467 33 F HA 0.206 4.734 4.527 0.003 0.000 0.362 33 F C 1.702 177.473 175.800 -0.049 0.000 1.090 33 F CA 0.256 58.236 58.000 -0.034 0.000 1.202 33 F CB 1.492 40.477 39.000 -0.025 0.000 1.113 33 F HN 0.558 nan 8.300 nan 0.000 0.541 34 S N 1.507 117.237 115.700 0.051 0.000 2.470 34 S HA 0.263 4.734 4.470 0.002 0.000 0.222 34 S C 1.653 176.247 174.600 -0.010 0.000 1.024 34 S CA 0.338 58.534 58.200 -0.006 0.000 0.931 34 S CB 0.077 63.232 63.200 -0.075 0.000 0.791 34 S HN 1.236 nan 8.310 nan 0.000 0.513 35 G N 1.951 110.728 108.800 -0.039 0.000 2.157 35 G HA2 -0.273 3.688 3.960 0.002 0.000 0.248 35 G HA3 -0.273 3.688 3.960 0.002 0.000 0.248 35 G C 0.891 175.772 174.900 -0.031 0.000 0.979 35 G CA 0.297 45.383 45.100 -0.025 0.000 0.650 35 G HN 0.514 nan 8.290 nan 0.000 0.529 36 R N -0.785 119.650 120.500 -0.109 0.000 2.237 36 R HA 0.299 4.640 4.340 0.002 0.000 0.219 36 R C 1.163 177.578 176.300 0.191 0.000 1.080 36 R CA 1.636 57.745 56.100 0.016 0.000 0.995 36 R CB -0.205 30.111 30.300 0.027 0.000 0.875 36 R HN 0.948 nan 8.270 nan 0.000 0.462 37 F N -2.695 117.278 119.950 0.039 0.000 3.485 37 F HA 0.443 4.971 4.527 0.002 0.000 0.328 37 F C -1.603 174.222 175.800 0.041 0.000 1.111 37 F CA -1.609 56.409 58.000 0.030 0.000 0.847 37 F CB 0.837 39.850 39.000 0.021 0.000 1.558 37 F HN -0.418 nan 8.300 nan 0.000 0.491 38 E N 0.507 120.932 120.200 0.375 0.000 2.166 38 E HA 0.468 4.819 4.350 0.002 0.000 0.275 38 E C -0.979 175.742 176.600 0.202 0.000 0.941 38 E CA -0.081 56.409 56.400 0.150 0.000 0.784 38 E CB 1.007 30.758 29.700 0.083 0.000 1.115 38 E HN 0.652 nan 8.360 nan 0.000 0.399 39 D N 1.296 121.766 120.400 0.116 0.000 3.108 39 D HA -0.133 4.508 4.640 0.002 0.000 0.214 39 D C -0.915 175.378 176.300 -0.011 0.000 1.098 39 D CA 1.116 55.225 54.000 0.182 0.000 0.901 39 D CB -1.523 39.365 40.800 0.145 0.000 1.091 39 D HN 0.386 nan 8.370 nan 0.000 0.435 40 S N -0.609 114.866 115.700 -0.375 0.000 2.585 40 S HA 0.801 5.273 4.470 0.002 0.000 0.277 40 S C 0.752 175.176 174.600 -0.293 0.000 1.241 40 S CA 0.595 58.359 58.200 -0.727 0.000 1.041 40 S CB 2.686 64.891 63.200 -1.659 0.000 0.987 40 S HN 0.972 nan 8.310 nan 0.000 0.512 41 G N 0.580 109.249 108.800 -0.218 0.000 2.315 41 G HA2 0.518 4.480 3.960 0.002 0.000 0.296 41 G HA3 0.518 4.480 3.960 0.002 0.000 0.296 41 G C -0.786 174.033 174.900 -0.136 0.000 1.289 41 G CA -0.339 44.661 45.100 -0.166 0.000 0.996 41 G HN 1.661 nan 8.290 nan 0.000 0.487 42 A N -1.435 121.304 122.820 -0.136 0.000 2.435 42 A HA 0.891 5.212 4.320 0.002 0.000 0.296 42 A C -0.338 177.178 177.584 -0.114 0.000 1.147 42 A CA -0.292 51.688 52.037 -0.096 0.000 0.775 42 A CB 1.823 20.788 19.000 -0.059 0.000 1.340 42 A HN 1.814 nan 8.150 nan 0.000 0.427 43 V N 1.653 121.526 119.914 -0.068 0.000 2.432 43 V HA 0.394 4.515 4.120 0.002 0.000 0.271 43 V C 1.396 177.463 176.094 -0.044 0.000 1.046 43 V CA 0.553 62.821 62.300 -0.053 0.000 0.945 43 V CB 0.650 32.459 31.823 -0.023 0.000 0.992 43 V HN 1.161 nan 8.190 nan 0.000 0.471 44 A N 4.292 127.099 122.820 -0.022 0.000 1.872 44 A HA 0.155 4.476 4.320 0.002 0.000 0.214 44 A C 1.123 178.652 177.584 -0.093 0.000 1.187 44 A CA 1.765 53.792 52.037 -0.016 0.000 0.614 44 A CB 0.086 19.158 19.000 0.120 0.000 0.826 44 A HN 0.779 nan 8.150 nan 0.000 0.442 45 T N -3.899 110.615 114.554 -0.067 0.000 2.686 45 T HA 0.535 4.886 4.350 0.002 0.000 0.308 45 T C -1.912 172.759 174.700 -0.049 0.000 1.667 45 T CA 0.139 62.188 62.100 -0.085 0.000 0.987 45 T CB 1.027 69.817 68.868 -0.130 0.000 1.652 45 T HN 1.313 nan 8.240 nan 0.000 0.496 46 A N 2.101 124.884 122.820 -0.061 0.000 2.572 46 A HA 0.765 5.086 4.320 0.002 0.000 0.295 46 A C -0.453 177.077 177.584 -0.090 0.000 1.072 46 A CA -0.785 51.209 52.037 -0.071 0.000 0.691 46 A CB 1.258 20.199 19.000 -0.099 0.000 1.291 46 A HN 1.061 nan 8.150 nan 0.000 0.404 47 N N -0.030 118.603 118.700 -0.110 0.000 2.288 47 N HA 0.110 4.852 4.740 0.002 0.000 0.237 47 N C 0.253 175.560 175.510 -0.338 0.000 1.311 47 N CA 0.237 53.071 53.050 -0.360 0.000 0.909 47 N CB -0.103 38.132 38.487 -0.420 0.000 1.167 47 N HN 0.554 nan 8.380 nan 0.000 0.476 48 Y N -1.105 118.869 120.300 -0.542 0.000 2.333 48 Y HA -0.091 4.460 4.550 0.002 0.000 0.290 48 Y C 1.941 177.733 175.900 -0.180 0.000 1.144 48 Y CA 1.157 59.091 58.100 -0.277 0.000 1.228 48 Y CB -0.320 37.993 38.460 -0.245 0.000 0.985 48 Y HN 0.589 nan 8.280 nan 0.000 0.542 49 E N 0.155 120.332 120.200 -0.038 0.000 2.023 49 E HA -0.237 4.114 4.350 0.002 0.000 0.196 49 E C 2.456 179.111 176.600 0.091 0.000 1.003 49 E CA 1.604 58.020 56.400 0.028 0.000 0.809 49 E CB -0.689 29.029 29.700 0.029 0.000 0.755 49 E HN 0.374 nan 8.360 nan 0.000 0.449 50 A N 0.673 123.520 122.820 0.045 0.000 1.972 50 A HA -0.196 4.125 4.320 0.002 0.000 0.219 50 A C 1.996 179.618 177.584 0.062 0.000 1.169 50 A CA 1.563 53.656 52.037 0.093 0.000 0.635 50 A CB -0.419 18.563 19.000 -0.030 0.000 0.810 50 A HN 0.095 nan 8.150 nan 0.000 0.446 51 R N -0.299 120.153 120.500 -0.080 0.000 2.237 51 R HA -0.052 4.290 4.340 0.002 0.000 0.219 51 R C 1.850 178.069 176.300 -0.134 0.000 1.080 51 R CA 1.165 57.184 56.100 -0.134 0.000 0.995 51 R CB -0.173 29.955 30.300 -0.286 0.000 0.875 51 R HN 0.538 nan 8.270 nan 0.000 0.462 52 K N -0.016 120.264 120.400 -0.200 0.000 2.097 52 K HA -0.106 4.216 4.320 0.002 0.000 0.206 52 K C 0.953 177.248 176.600 -0.508 0.000 1.049 52 K CA 1.249 57.287 56.287 -0.416 0.000 0.933 52 K CB -0.006 32.095 32.500 -0.664 0.000 0.717 52 K HN 0.151 nan 8.250 nan 0.000 0.442 53 F N -0.096 119.837 119.950 -0.028 0.000 2.664 53 F HA 0.222 4.750 4.527 0.003 0.000 0.301 53 F C 1.311 177.100 175.800 -0.018 0.000 1.126 53 F CA 0.191 58.181 58.000 -0.017 0.000 1.373 53 F CB 0.522 39.516 39.000 -0.009 0.000 1.042 53 F HN 0.162 nan 8.300 nan 0.000 0.535 54 G N -0.050 108.786 108.800 0.060 0.000 2.176 54 G HA2 -0.263 3.698 3.960 0.002 0.000 0.253 54 G HA3 -0.263 3.698 3.960 0.002 0.000 0.253 54 G C 0.049 174.968 174.900 0.031 0.000 0.979 54 G CA -0.042 45.078 45.100 0.033 0.000 0.641 54 G HN 0.132 nan 8.290 nan 0.000 0.530 55 V N 2.346 122.290 119.914 0.050 0.000 2.405 55 V HA 0.543 4.665 4.120 0.002 0.000 0.264 55 V C 0.586 176.665 176.094 -0.025 0.000 1.048 55 V CA 1.024 63.341 62.300 0.029 0.000 0.966 55 V CB 0.673 32.523 31.823 0.045 0.000 1.015 55 V HN 0.730 nan 8.190 nan 0.000 0.477 56 K N 3.879 124.261 120.400 -0.031 0.000 2.555 56 K HA 0.844 5.165 4.320 0.002 0.000 0.279 56 K C -0.533 176.036 176.600 -0.052 0.000 0.986 56 K CA -0.920 55.330 56.287 -0.062 0.000 0.880 56 K CB 1.785 34.239 32.500 -0.077 0.000 1.474 56 K HN 0.535 nan 8.250 nan 0.000 0.433 57 A N 0.495 123.274 122.820 -0.068 0.000 2.598 57 A HA 0.342 4.664 4.320 0.002 0.000 0.239 57 A C 1.299 178.854 177.584 -0.048 0.000 1.032 57 A CA 1.559 53.558 52.037 -0.064 0.000 0.760 57 A CB -1.349 17.601 19.000 -0.083 0.000 0.946 57 A HN 1.513 nan 8.150 nan 0.000 0.512 58 G N 1.475 110.251 108.800 -0.040 0.000 2.397 58 G HA2 -0.217 3.745 3.960 0.002 0.000 0.211 58 G HA3 -0.217 3.745 3.960 0.002 0.000 0.211 58 G C 0.528 175.414 174.900 -0.024 0.000 1.077 58 G CA 0.166 45.247 45.100 -0.032 0.000 0.649 58 G HN 2.070 nan 8.290 nan 0.000 0.511 59 I N 1.095 121.654 120.570 -0.018 0.000 2.779 59 I HA 0.619 4.791 4.170 0.002 0.000 0.285 59 I C -2.183 173.930 176.117 -0.006 0.000 1.134 59 I CA -1.945 59.351 61.300 -0.006 0.000 1.398 59 I CB 0.875 38.877 38.000 0.004 0.000 1.404 59 I HN -0.013 nan 8.210 nan 0.000 0.587 60 P HA 0.109 nan 4.420 nan 0.000 0.266 60 P C 0.677 177.979 177.300 0.004 0.000 1.195 60 P CA 0.167 63.267 63.100 0.002 0.000 0.768 60 P CB 0.591 32.308 31.700 0.028 0.000 0.838 61 I N 2.375 122.929 120.570 -0.026 0.000 2.286 61 I HA -0.213 3.958 4.170 0.002 0.000 0.248 61 I C 2.078 178.194 176.117 -0.001 0.000 1.115 61 I CA 1.363 62.648 61.300 -0.024 0.000 1.392 61 I CB -0.565 37.366 38.000 -0.115 0.000 1.065 61 I HN 0.241 nan 8.210 nan 0.000 0.418 62 V N -1.691 118.241 119.914 0.029 0.000 2.594 62 V HA -0.172 3.949 4.120 0.002 0.000 0.253 62 V C 2.242 178.357 176.094 0.034 0.000 1.069 62 V CA 1.528 63.856 62.300 0.046 0.000 1.082 62 V CB -0.685 31.206 31.823 0.113 0.000 0.680 62 V HN 0.328 nan 8.190 nan 0.000 0.469 63 E N 1.206 121.430 120.200 0.041 0.000 2.072 63 E HA -0.002 4.349 4.350 0.002 0.000 0.190 63 E C 2.451 179.086 176.600 0.058 0.000 0.982 63 E CA 1.616 58.041 56.400 0.042 0.000 0.803 63 E CB -0.611 29.111 29.700 0.038 0.000 0.755 63 E HN 0.670 nan 8.360 nan 0.000 0.453 64 A N 2.180 125.051 122.820 0.084 0.000 1.865 64 A HA -0.215 4.106 4.320 0.002 0.000 0.217 64 A C 2.045 179.736 177.584 0.178 0.000 1.191 64 A CA 1.671 53.805 52.037 0.162 0.000 0.623 64 A CB -0.350 18.818 19.000 0.279 0.000 0.826 64 A HN 0.031 nan 8.150 nan 0.000 0.444 65 K N 0.080 120.507 120.400 0.046 0.000 2.044 65 K HA -0.220 4.102 4.320 0.002 0.000 0.210 65 K C 1.986 178.595 176.600 0.016 0.000 1.049 65 K CA 1.918 58.167 56.287 -0.064 0.000 0.927 65 K CB -0.568 31.822 32.500 -0.184 0.000 0.713 65 K HN 0.681 nan 8.250 nan 0.000 0.443 66 K N 0.848 121.259 120.400 0.017 0.000 2.020 66 K HA -0.143 4.178 4.320 0.002 0.000 0.212 66 K C 2.184 178.797 176.600 0.022 0.000 1.050 66 K CA 1.663 57.960 56.287 0.017 0.000 0.929 66 K CB -0.158 32.354 32.500 0.021 0.000 0.714 66 K HN 0.072 nan 8.250 nan 0.000 0.443 67 I N 0.378 120.973 120.570 0.040 0.000 2.500 67 I HA -0.120 4.052 4.170 0.002 0.000 0.252 67 I C 0.623 176.730 176.117 -0.017 0.000 1.142 67 I CA 0.703 62.020 61.300 0.028 0.000 1.451 67 I CB 0.221 38.259 38.000 0.065 0.000 1.093 67 I HN 0.116 nan 8.210 nan 0.000 0.430 68 L N 2.175 123.422 121.223 0.040 0.000 2.502 68 L HA 0.261 4.603 4.340 0.002 0.000 0.249 68 L C -1.714 175.241 176.870 0.142 0.000 1.446 68 L CA -1.040 53.809 54.840 0.016 0.000 0.887 68 L CB 1.074 43.127 42.059 -0.009 0.000 1.126 68 L HN -0.130 nan 8.230 nan 0.000 0.509 69 P HA -0.127 nan 4.420 nan 0.000 0.221 69 P C 0.434 177.809 177.300 0.124 0.000 1.145 69 P CA 1.304 64.450 63.100 0.077 0.000 0.795 69 P CB 0.307 32.018 31.700 0.018 0.000 0.775 70 N N -0.986 117.773 118.700 0.099 0.000 2.187 70 N HA 0.241 4.982 4.740 0.002 0.000 0.212 70 N C 0.526 176.090 175.510 0.090 0.000 1.152 70 N CA -0.261 52.842 53.050 0.089 0.000 0.872 70 N CB 0.224 38.728 38.487 0.028 0.000 1.025 70 N HN 0.089 nan 8.380 nan 0.000 0.514 71 A N 0.389 123.267 122.820 0.097 0.000 2.386 71 A HA 0.346 4.668 4.320 0.002 0.000 0.246 71 A C 0.250 177.796 177.584 -0.063 0.000 1.089 71 A CA -0.267 51.735 52.037 -0.059 0.000 0.790 71 A CB 0.347 19.220 19.000 -0.213 0.000 1.042 71 A HN 0.022 nan 8.150 nan 0.000 0.497 72 V N 0.954 120.788 119.914 -0.133 0.000 2.530 72 V HA 0.196 4.317 4.120 0.002 0.000 0.282 72 V C -0.940 175.035 176.094 -0.197 0.000 1.048 72 V CA 0.263 62.534 62.300 -0.048 0.000 0.997 72 V CB -0.050 31.765 31.823 -0.014 0.000 0.987 72 V HN 0.626 nan 8.190 nan 0.000 0.477 73 Y N 5.360 125.715 120.300 0.091 0.000 2.402 73 Y HA 0.594 5.145 4.550 0.002 0.000 0.332 73 Y C 0.050 176.062 175.900 0.187 0.000 0.960 73 Y CA -0.457 57.726 58.100 0.137 0.000 1.228 73 Y CB 1.174 39.742 38.460 0.181 0.000 1.120 73 Y HN 0.446 nan 8.280 nan 0.000 0.491 74 L N 6.441 127.812 121.223 0.246 0.000 2.331 74 L HA 0.583 4.924 4.340 0.002 0.000 0.275 74 L C -2.312 174.759 176.870 0.336 0.000 1.022 74 L CA -2.275 52.713 54.840 0.247 0.000 0.812 74 L CB 1.903 44.057 42.059 0.159 0.000 1.257 74 L HN 0.345 nan 8.230 nan 0.000 0.435 75 P HA 0.072 nan 4.420 nan 0.000 0.279 75 P C -0.722 176.736 177.300 0.262 0.000 1.239 75 P CA -0.582 62.773 63.100 0.426 0.000 0.789 75 P CB 1.166 33.061 31.700 0.325 0.000 0.933 76 M N 4.381 124.124 119.600 0.239 0.000 2.269 76 M HA 0.033 4.515 4.480 0.002 0.000 0.350 76 M C 0.173 176.514 176.300 0.069 0.000 1.429 76 M CA 0.601 56.051 55.300 0.251 0.000 1.063 76 M CB -0.032 32.729 32.600 0.269 0.000 1.841 76 M HN 0.257 nan 8.290 nan 0.000 0.455 77 R N 4.560 124.959 120.500 -0.168 0.000 2.860 77 R HA 0.144 4.486 4.340 0.002 0.000 0.282 77 R C 0.650 176.285 176.300 -1.109 0.000 1.408 77 R CA -0.280 55.512 56.100 -0.513 0.000 1.636 77 R CB 0.459 30.495 30.300 -0.439 0.000 1.187 77 R HN 0.790 nan 8.270 nan 0.000 0.611 78 K N 1.206 121.229 120.400 -0.629 0.000 2.074 78 K HA -0.209 4.112 4.320 0.002 0.000 0.209 78 K C 1.304 177.668 176.600 -0.392 0.000 1.048 78 K CA 1.422 57.402 56.287 -0.512 0.000 0.926 78 K CB 0.352 32.788 32.500 -0.107 0.000 0.713 78 K HN 0.286 nan 8.250 nan 0.000 0.444 79 E N 0.215 120.250 120.200 -0.275 0.000 2.070 79 E HA -0.201 4.151 4.350 0.002 0.000 0.197 79 E C 2.087 178.578 176.600 -0.181 0.000 1.004 79 E CA 1.425 57.736 56.400 -0.150 0.000 0.805 79 E CB -0.392 29.248 29.700 -0.101 0.000 0.744 79 E HN 0.165 nan 8.360 nan 0.000 0.451 80 V N 1.034 120.750 119.914 -0.329 0.000 2.261 80 V HA -0.270 3.851 4.120 0.002 0.000 0.246 80 V C 2.271 178.266 176.094 -0.166 0.000 1.047 80 V CA 1.951 64.092 62.300 -0.265 0.000 1.015 80 V CB -0.888 30.732 31.823 -0.338 0.000 0.642 80 V HN 0.179 nan 8.190 nan 0.000 0.446 81 Y N 0.506 120.688 120.300 -0.197 0.000 2.224 81 Y HA -0.215 4.336 4.550 0.002 0.000 0.289 81 Y C 2.592 178.555 175.900 0.105 0.000 1.146 81 Y CA 1.257 59.222 58.100 -0.226 0.000 1.182 81 Y CB -1.233 36.865 38.460 -0.603 0.000 0.983 81 Y HN 0.293 nan 8.280 nan 0.000 0.524 82 Q N 0.769 120.664 119.800 0.160 0.000 2.050 82 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 82 Q C 2.050 178.154 176.000 0.172 0.000 0.980 82 Q CA 1.995 57.916 55.803 0.197 0.000 0.840 82 Q CB -0.358 28.445 28.738 0.109 0.000 0.898 82 Q HN 0.568 nan 8.270 nan 0.000 0.424 83 Q N -0.952 118.907 119.800 0.098 0.000 2.170 83 Q HA -0.097 4.245 4.340 0.002 0.000 0.203 83 Q C 2.060 178.126 176.000 0.111 0.000 0.976 83 Q CA 1.417 57.270 55.803 0.082 0.000 0.858 83 Q CB 0.097 28.858 28.738 0.038 0.000 0.907 83 Q HN 0.262 nan 8.270 nan 0.000 0.433 84 V N -0.062 119.945 119.914 0.155 0.000 2.379 84 V HA -0.223 3.898 4.120 0.002 0.000 0.245 84 V C 2.287 178.522 176.094 0.234 0.000 1.044 84 V CA 1.778 64.182 62.300 0.172 0.000 1.036 84 V CB -0.359 31.578 31.823 0.191 0.000 0.664 84 V HN 0.337 nan 8.190 nan 0.000 0.453 85 S N -0.175 115.763 115.700 0.398 0.000 2.356 85 S HA -0.216 4.255 4.470 0.002 0.000 0.223 85 S C 2.273 177.001 174.600 0.213 0.000 1.032 85 S CA 2.175 60.604 58.200 0.383 0.000 1.005 85 S CB -0.339 63.127 63.200 0.443 0.000 0.867 85 S HN 0.602 nan 8.310 nan 0.000 0.449 86 S N 1.437 117.237 115.700 0.167 0.000 2.374 86 S HA -0.093 4.379 4.470 0.002 0.000 0.227 86 S C 1.995 176.645 174.600 0.084 0.000 1.037 86 S CA 1.156 59.422 58.200 0.110 0.000 1.024 86 S CB -0.379 62.873 63.200 0.087 0.000 0.861 86 S HN 0.503 nan 8.310 nan 0.000 0.456 87 R N 0.548 121.093 120.500 0.075 0.000 2.070 87 R HA 0.000 4.342 4.340 0.002 0.000 0.233 87 R C 2.273 178.590 176.300 0.027 0.000 1.137 87 R CA 1.435 57.561 56.100 0.044 0.000 0.945 87 R CB -0.614 29.705 30.300 0.032 0.000 0.845 87 R HN 0.413 nan 8.270 nan 0.000 0.430 88 I N 0.631 121.203 120.570 0.003 0.000 2.286 88 I HA -0.293 3.878 4.170 0.002 0.000 0.248 88 I C 2.326 178.461 176.117 0.030 0.000 1.115 88 I CA 0.978 62.241 61.300 -0.062 0.000 1.392 88 I CB -0.204 37.615 38.000 -0.302 0.000 1.065 88 I HN 0.157 nan 8.210 nan 0.000 0.418 89 M N 0.327 119.982 119.600 0.091 0.000 2.086 89 M HA -0.167 4.315 4.480 0.002 0.000 0.261 89 M C 2.047 178.391 176.300 0.074 0.000 1.067 89 M CA 1.645 57.002 55.300 0.094 0.000 1.116 89 M CB -1.595 31.061 32.600 0.092 0.000 1.348 89 M HN 0.266 nan 8.290 nan 0.000 0.407 90 N N 0.789 119.528 118.700 0.064 0.000 2.104 90 N HA -0.164 4.577 4.740 0.002 0.000 0.190 90 N C 1.929 177.484 175.510 0.076 0.000 1.024 90 N CA 1.096 54.182 53.050 0.060 0.000 0.853 90 N CB -0.641 37.874 38.487 0.046 0.000 1.008 90 N HN 0.375 nan 8.380 nan 0.000 0.424 91 L N 0.938 122.205 121.223 0.073 0.000 2.079 91 L HA -0.119 4.222 4.340 0.002 0.000 0.210 91 L C 2.044 179.036 176.870 0.203 0.000 1.081 91 L CA 1.058 55.965 54.840 0.111 0.000 0.752 91 L CB -0.158 41.939 42.059 0.062 0.000 0.896 91 L HN 0.121 nan 8.230 nan 0.000 0.433 92 L N -0.758 120.543 121.223 0.129 0.000 2.217 92 L HA -0.142 4.199 4.340 0.002 0.000 0.211 92 L C 2.756 179.756 176.870 0.216 0.000 1.107 92 L CA 0.789 55.710 54.840 0.134 0.000 0.783 92 L CB -0.398 41.683 42.059 0.037 0.000 0.919 92 L HN 0.241 nan 8.230 nan 0.000 0.442 93 R N 0.197 120.788 120.500 0.151 0.000 2.105 93 R HA -0.188 4.153 4.340 0.002 0.000 0.239 93 R C 1.686 178.062 176.300 0.126 0.000 1.135 93 R CA 1.129 57.301 56.100 0.120 0.000 0.967 93 R CB -0.263 30.084 30.300 0.078 0.000 0.861 93 R HN 0.236 nan 8.270 nan 0.000 0.442 94 E N -0.473 119.805 120.200 0.130 0.000 2.510 94 E HA -0.149 4.203 4.350 0.002 0.000 0.202 94 E C 0.193 176.689 176.600 -0.174 0.000 1.072 94 E CA 0.877 57.263 56.400 -0.023 0.000 0.883 94 E CB 0.014 29.655 29.700 -0.097 0.000 0.818 94 E HN 0.438 nan 8.360 nan 0.000 0.548 95 Y N -1.907 118.403 120.300 0.017 0.000 2.453 95 Y HA 0.391 4.943 4.550 0.002 0.000 0.247 95 Y C 0.260 176.177 175.900 0.028 0.000 1.124 95 Y CA -0.277 57.835 58.100 0.020 0.000 1.243 95 Y CB 1.231 39.701 38.460 0.018 0.000 1.213 95 Y HN -0.160 nan 8.280 nan 0.000 0.523 96 S N -0.820 114.973 115.700 0.155 0.000 2.669 96 S HA 0.218 4.689 4.470 0.002 0.000 0.304 96 S C -0.295 174.356 174.600 0.085 0.000 1.021 96 S CA -0.537 57.727 58.200 0.107 0.000 0.854 96 S CB 0.637 63.910 63.200 0.120 0.000 1.048 96 S HN 0.077 nan 8.310 nan 0.000 0.452 97 E N 2.197 122.434 120.200 0.062 0.000 2.158 97 E HA 0.121 4.472 4.350 0.002 0.000 0.191 97 E C -0.004 176.631 176.600 0.058 0.000 0.982 97 E CA 0.956 57.387 56.400 0.052 0.000 0.823 97 E CB 0.061 29.784 29.700 0.038 0.000 0.766 97 E HN 0.501 nan 8.360 nan 0.000 0.468 98 K N 1.044 121.483 120.400 0.064 0.000 2.228 98 K HA 0.258 4.579 4.320 0.002 0.000 0.284 98 K C -0.469 176.184 176.600 0.089 0.000 1.088 98 K CA 0.068 56.396 56.287 0.069 0.000 0.941 98 K CB 0.227 32.768 32.500 0.067 0.000 1.158 98 K HN 0.080 nan 8.250 nan 0.000 0.438 99 I N 1.508 122.130 120.570 0.087 0.000 2.656 99 I HA 0.163 4.334 4.170 0.002 0.000 0.292 99 I C -1.367 174.814 176.117 0.107 0.000 1.144 99 I CA -0.603 60.760 61.300 0.105 0.000 1.038 99 I CB 1.946 40.002 38.000 0.093 0.000 1.244 99 I HN 0.518 nan 8.210 nan 0.000 0.420 100 E N 8.247 128.538 120.200 0.151 0.000 2.186 100 E HA 0.403 4.755 4.350 0.002 0.000 0.255 100 E C -1.299 175.413 176.600 0.187 0.000 0.881 100 E CA -0.628 55.865 56.400 0.154 0.000 0.752 100 E CB 1.109 30.899 29.700 0.149 0.000 1.176 100 E HN 0.551 nan 8.360 nan 0.000 0.421 101 I N 4.394 125.033 120.570 0.115 0.000 2.363 101 I HA 0.133 4.304 4.170 0.002 0.000 0.292 101 I C 0.990 177.168 176.117 0.102 0.000 1.075 101 I CA 0.030 61.379 61.300 0.081 0.000 1.333 101 I CB 1.229 39.259 38.000 0.049 0.000 1.415 101 I HN 0.638 nan 8.210 nan 0.000 0.502 102 A N 4.778 127.684 122.820 0.143 0.000 2.195 102 A HA 0.242 4.564 4.320 0.002 0.000 0.210 102 A C 0.870 178.504 177.584 0.083 0.000 1.165 102 A CA 0.710 52.844 52.037 0.163 0.000 0.806 102 A CB 0.030 19.244 19.000 0.357 0.000 0.847 102 A HN 0.730 nan 8.150 nan 0.000 0.482 103 S N -2.385 113.326 115.700 0.018 0.000 2.703 103 S HA 0.365 4.837 4.470 0.002 0.000 0.273 103 S C 0.394 174.962 174.600 -0.052 0.000 1.178 103 S CA 0.102 58.297 58.200 -0.009 0.000 0.838 103 S CB -0.174 63.008 63.200 -0.030 0.000 1.178 103 S HN 0.356 nan 8.310 nan 0.000 0.494 104 I N 1.178 121.743 120.570 -0.010 0.000 3.083 104 I HA 0.030 4.201 4.170 0.002 0.000 0.273 104 I C 0.537 176.527 176.117 -0.212 0.000 1.297 104 I CA 1.754 63.078 61.300 0.040 0.000 1.452 104 I CB -0.176 37.983 38.000 0.264 0.000 1.078 104 I HN 0.759 nan 8.210 nan 0.000 0.484 105 D N 0.184 120.278 120.400 -0.510 0.000 2.651 105 D HA 0.052 4.693 4.640 0.002 0.000 0.280 105 D C -0.308 175.089 176.300 -1.506 0.000 1.496 105 D CA -0.260 52.914 54.000 -1.377 0.000 0.792 105 D CB -0.025 40.047 40.800 -1.213 0.000 1.144 105 D HN 0.566 nan 8.370 nan 0.000 0.470 106 E N -0.375 119.329 120.200 -0.827 0.000 2.366 106 E HA 0.714 5.065 4.350 0.002 0.000 0.278 106 E C -1.713 174.647 176.600 -0.399 0.000 0.923 106 E CA -1.308 54.666 56.400 -0.709 0.000 0.761 106 E CB 2.257 31.696 29.700 -0.435 0.000 1.231 106 E HN 0.094 nan 8.360 nan 0.000 0.443 107 A N 1.598 124.134 122.820 -0.472 0.000 2.594 107 A HA 0.632 4.953 4.320 0.002 0.000 0.295 107 A C -2.087 175.410 177.584 -0.145 0.000 1.071 107 A CA -0.774 51.178 52.037 -0.143 0.000 0.685 107 A CB 1.144 20.098 19.000 -0.077 0.000 1.285 107 A HN 0.516 nan 8.150 nan 0.000 0.405 108 Y N 0.303 120.685 120.300 0.138 0.000 2.377 108 Y HA 0.663 5.214 4.550 0.002 0.000 0.339 108 Y C -0.426 175.540 175.900 0.110 0.000 1.011 108 Y CA -0.742 57.475 58.100 0.194 0.000 1.093 108 Y CB 1.738 40.324 38.460 0.210 0.000 1.201 108 Y HN 0.482 nan 8.280 nan 0.000 0.455 109 L N 3.051 124.415 121.223 0.234 0.000 2.365 109 L HA 0.399 4.741 4.340 0.002 0.000 0.273 109 L C -0.538 176.434 176.870 0.170 0.000 1.000 109 L CA -0.721 54.218 54.840 0.164 0.000 0.819 109 L CB 1.485 43.610 42.059 0.110 0.000 1.284 109 L HN 0.512 nan 8.230 nan 0.000 0.418 110 D N 3.133 123.616 120.400 0.140 0.000 2.428 110 D HA 0.284 4.925 4.640 0.002 0.000 0.221 110 D C 0.329 176.693 176.300 0.108 0.000 1.123 110 D CA -0.200 53.873 54.000 0.122 0.000 0.869 110 D CB 0.872 41.729 40.800 0.095 0.000 1.032 110 D HN 0.562 nan 8.370 nan 0.000 0.506 111 I N 0.615 121.253 120.570 0.114 0.000 3.816 111 I HA 0.197 4.368 4.170 0.002 0.000 0.334 111 I C 0.972 177.139 176.117 0.083 0.000 1.551 111 I CA -0.527 60.834 61.300 0.103 0.000 1.153 111 I CB 0.415 38.486 38.000 0.118 0.000 1.197 111 I HN -0.054 nan 8.210 nan 0.000 0.439 112 S N 1.534 117.277 115.700 0.072 0.000 2.400 112 S HA -0.154 4.317 4.470 0.002 0.000 0.232 112 S C 1.338 175.957 174.600 0.032 0.000 1.025 112 S CA 1.856 60.084 58.200 0.047 0.000 0.993 112 S CB -0.235 62.990 63.200 0.041 0.000 0.808 112 S HN 0.615 nan 8.310 nan 0.000 0.478 113 D N 1.157 121.579 120.400 0.037 0.000 2.146 113 D HA 0.013 4.655 4.640 0.002 0.000 0.209 113 D C 2.006 178.325 176.300 0.032 0.000 0.973 113 D CA 0.741 54.758 54.000 0.028 0.000 0.860 113 D CB -0.273 40.544 40.800 0.028 0.000 1.015 113 D HN 0.118 nan 8.370 nan 0.000 0.465 114 K N 0.611 121.037 120.400 0.044 0.000 2.107 114 K HA -0.081 4.240 4.320 0.002 0.000 0.211 114 K C 0.898 177.528 176.600 0.050 0.000 1.049 114 K CA 0.551 56.868 56.287 0.049 0.000 0.927 114 K CB -0.520 32.024 32.500 0.073 0.000 0.714 114 K HN 0.121 nan 8.250 nan 0.000 0.452 115 V N 0.268 120.213 119.914 0.053 0.000 2.881 115 V HA 0.253 4.375 4.120 0.002 0.000 0.316 115 V C 1.085 177.192 176.094 0.021 0.000 1.070 115 V CA -0.695 61.635 62.300 0.049 0.000 0.976 115 V CB 2.124 33.991 31.823 0.074 0.000 1.038 115 V HN 0.015 nan 8.190 nan 0.000 0.446 116 R N 0.927 121.434 120.500 0.012 0.000 2.254 116 R HA 0.223 4.564 4.340 0.002 0.000 0.193 116 R C -0.358 175.912 176.300 -0.050 0.000 0.929 116 R CA 0.857 56.949 56.100 -0.014 0.000 1.038 116 R CB 0.185 30.482 30.300 -0.005 0.000 1.009 116 R HN 1.016 nan 8.270 nan 0.000 0.512 117 D N -4.349 116.025 120.400 -0.044 0.000 2.713 117 D HA 0.056 4.697 4.640 0.002 0.000 0.306 117 D C -0.200 176.091 176.300 -0.016 0.000 1.299 117 D CA -0.694 53.240 54.000 -0.110 0.000 0.823 117 D CB -0.251 40.510 40.800 -0.066 0.000 1.353 117 D HN -0.257 nan 8.370 nan 0.000 0.447 118 Y N -0.174 120.159 120.300 0.055 0.000 2.333 118 Y HA -0.006 4.544 4.550 0.002 0.000 0.290 118 Y C 2.510 178.468 175.900 0.097 0.000 1.144 118 Y CA 1.172 59.319 58.100 0.078 0.000 1.228 118 Y CB -0.373 38.127 38.460 0.068 0.000 0.985 118 Y HN 0.446 nan 8.280 nan 0.000 0.542 119 R N 0.797 121.417 120.500 0.200 0.000 2.070 119 R HA -0.184 4.157 4.340 0.002 0.000 0.233 119 R C 1.885 178.278 176.300 0.154 0.000 1.137 119 R CA 2.002 58.179 56.100 0.127 0.000 0.945 119 R CB -0.141 30.195 30.300 0.060 0.000 0.845 119 R HN 0.413 nan 8.270 nan 0.000 0.430 120 E N 0.054 120.330 120.200 0.128 0.000 2.051 120 E HA -0.172 4.179 4.350 0.002 0.000 0.192 120 E C 2.045 178.741 176.600 0.160 0.000 0.991 120 E CA 1.052 57.526 56.400 0.123 0.000 0.799 120 E CB -0.179 29.571 29.700 0.084 0.000 0.748 120 E HN 0.459 nan 8.360 nan 0.000 0.449 121 A N 1.288 124.218 122.820 0.184 0.000 1.892 121 A HA -0.271 4.050 4.320 0.002 0.000 0.218 121 A C 2.074 179.768 177.584 0.185 0.000 1.188 121 A CA 1.783 53.935 52.037 0.191 0.000 0.631 121 A CB -1.097 18.061 19.000 0.263 0.000 0.822 121 A HN 0.446 nan 8.150 nan 0.000 0.447 122 Y N 1.171 121.528 120.300 0.096 0.000 2.151 122 Y HA -0.280 4.271 4.550 0.002 0.000 0.284 122 Y C 2.308 178.235 175.900 0.045 0.000 1.166 122 Y CA 2.176 60.311 58.100 0.059 0.000 1.163 122 Y CB -0.130 38.362 38.460 0.054 0.000 0.974 122 Y HN 0.361 nan 8.280 nan 0.000 0.511 123 N N 0.208 119.091 118.700 0.306 0.000 2.188 123 N HA -0.155 4.586 4.740 0.002 0.000 0.184 123 N C 1.763 177.340 175.510 0.111 0.000 1.018 123 N CA 1.239 54.412 53.050 0.204 0.000 0.858 123 N CB -0.556 38.027 38.487 0.161 0.000 0.989 123 N HN 0.372 nan 8.380 nan 0.000 0.426 124 L N 1.169 122.455 121.223 0.106 0.000 2.093 124 L HA 0.071 4.412 4.340 0.002 0.000 0.208 124 L C 2.033 178.906 176.870 0.005 0.000 1.085 124 L CA 1.461 56.359 54.840 0.097 0.000 0.755 124 L CB -1.138 40.996 42.059 0.124 0.000 0.904 124 L HN 0.107 nan 8.230 nan 0.000 0.435 125 G N -0.234 108.540 108.800 -0.044 0.000 2.480 125 G HA2 -0.261 3.701 3.960 0.002 0.000 0.216 125 G HA3 -0.261 3.701 3.960 0.002 0.000 0.216 125 G C 1.604 176.407 174.900 -0.161 0.000 1.200 125 G CA 1.131 46.144 45.100 -0.145 0.000 0.782 125 G HN 0.426 nan 8.290 nan 0.000 0.554 126 L N 0.210 121.345 121.223 -0.147 0.000 2.013 126 L HA -0.159 4.183 4.340 0.002 0.000 0.212 126 L C 2.932 179.774 176.870 -0.047 0.000 1.073 126 L CA 1.711 56.495 54.840 -0.093 0.000 0.753 126 L CB -0.622 41.431 42.059 -0.010 0.000 0.890 126 L HN 0.331 nan 8.230 nan 0.000 0.432 127 E N 0.324 120.524 120.200 -0.000 0.000 2.048 127 E HA -0.275 4.076 4.350 0.002 0.000 0.202 127 E C 2.240 178.831 176.600 -0.016 0.000 1.021 127 E CA 1.783 58.211 56.400 0.047 0.000 0.825 127 E CB -0.257 29.530 29.700 0.146 0.000 0.756 127 E HN 0.475 nan 8.360 nan 0.000 0.454 128 I N 1.010 121.483 120.570 -0.161 0.000 2.163 128 I HA -0.326 3.845 4.170 0.002 0.000 0.243 128 I C 2.401 178.387 176.117 -0.218 0.000 1.085 128 I CA 1.389 62.468 61.300 -0.369 0.000 1.347 128 I CB -0.308 37.365 38.000 -0.544 0.000 1.044 128 I HN 0.070 nan 8.210 nan 0.000 0.408 129 K N 0.483 120.782 120.400 -0.170 0.000 2.009 129 K HA -0.214 4.107 4.320 0.002 0.000 0.210 129 K C 2.079 178.621 176.600 -0.097 0.000 1.049 129 K CA 1.623 57.829 56.287 -0.135 0.000 0.929 129 K CB -0.326 32.101 32.500 -0.122 0.000 0.714 129 K HN 0.282 nan 8.250 nan 0.000 0.440 130 N N 1.109 119.769 118.700 -0.065 0.000 2.104 130 N HA -0.183 4.558 4.740 0.002 0.000 0.190 130 N C 1.751 177.245 175.510 -0.027 0.000 1.024 130 N CA 1.327 54.356 53.050 -0.035 0.000 0.853 130 N CB 0.040 38.521 38.487 -0.010 0.000 1.008 130 N HN 0.022 nan 8.380 nan 0.000 0.424 131 K N 1.255 121.645 120.400 -0.016 0.000 2.009 131 K HA 0.002 4.323 4.320 0.002 0.000 0.210 131 K C 2.105 178.688 176.600 -0.029 0.000 1.049 131 K CA 0.992 57.286 56.287 0.013 0.000 0.929 131 K CB -0.369 32.185 32.500 0.089 0.000 0.714 131 K HN 0.181 nan 8.250 nan 0.000 0.440 132 I N 0.264 120.786 120.570 -0.080 0.000 2.163 132 I HA -0.269 3.903 4.170 0.002 0.000 0.243 132 I C 2.146 178.199 176.117 -0.107 0.000 1.085 132 I CA 0.772 62.000 61.300 -0.121 0.000 1.347 132 I CB -0.374 37.508 38.000 -0.197 0.000 1.044 132 I HN 0.192 nan 8.210 nan 0.000 0.408 133 L N 1.162 122.330 121.223 -0.091 0.000 2.017 133 L HA -0.230 4.111 4.340 0.002 0.000 0.208 133 L C 2.466 179.308 176.870 -0.047 0.000 1.073 133 L CA 1.974 56.771 54.840 -0.071 0.000 0.745 133 L CB -0.925 41.100 42.059 -0.058 0.000 0.894 133 L HN 0.305 nan 8.230 nan 0.000 0.432 134 E N -0.675 119.505 120.200 -0.034 0.000 2.023 134 E HA -0.259 4.092 4.350 0.002 0.000 0.196 134 E C 1.989 178.578 176.600 -0.019 0.000 1.003 134 E CA 1.544 57.932 56.400 -0.019 0.000 0.809 134 E CB 0.001 29.697 29.700 -0.007 0.000 0.755 134 E HN 0.363 nan 8.360 nan 0.000 0.449 135 K N -0.120 120.267 120.400 -0.022 0.000 2.062 135 K HA -0.071 4.250 4.320 0.002 0.000 0.205 135 K C 1.794 178.377 176.600 -0.029 0.000 1.051 135 K CA 1.047 57.322 56.287 -0.020 0.000 0.941 135 K CB 0.079 32.570 32.500 -0.014 0.000 0.719 135 K HN 0.213 nan 8.250 nan 0.000 0.440 136 E N 0.190 120.360 120.200 -0.051 0.000 2.526 136 E HA 0.053 4.404 4.350 0.002 0.000 0.208 136 E C -0.264 176.304 176.600 -0.054 0.000 0.997 136 E CA -0.045 56.322 56.400 -0.055 0.000 0.961 136 E CB 0.666 30.314 29.700 -0.087 0.000 1.030 136 E HN 0.060 nan 8.360 nan 0.000 0.483 137 K N 0.524 120.893 120.400 -0.052 0.000 3.160 137 K HA -0.171 4.151 4.320 0.002 0.000 0.280 137 K C -0.050 176.514 176.600 -0.060 0.000 1.154 137 K CA 0.533 56.794 56.287 -0.043 0.000 0.822 137 K CB -1.709 30.777 32.500 -0.024 0.000 1.239 137 K HN 0.157 nan 8.250 nan 0.000 0.489 138 I N 1.776 122.287 120.570 -0.098 0.000 2.378 138 I HA 0.133 4.305 4.170 0.002 0.000 0.291 138 I C 1.168 177.201 176.117 -0.140 0.000 0.992 138 I CA -0.321 60.902 61.300 -0.128 0.000 1.154 138 I CB 1.683 39.571 38.000 -0.187 0.000 1.315 138 I HN 0.149 nan 8.210 nan 0.000 0.448 139 T N 4.703 119.187 114.554 -0.117 0.000 2.909 139 T HA 0.724 5.075 4.350 0.002 0.000 0.286 139 T C -0.133 174.513 174.700 -0.089 0.000 1.002 139 T CA -0.538 61.505 62.100 -0.094 0.000 1.074 139 T CB 1.728 70.563 68.868 -0.056 0.000 0.984 139 T HN 0.491 nan 8.240 nan 0.000 0.495 140 V N -0.421 119.449 119.914 -0.074 0.000 3.159 140 V HA 0.858 4.979 4.120 0.002 0.000 0.308 140 V C -0.512 175.549 176.094 -0.055 0.000 1.190 140 V CA -0.879 61.403 62.300 -0.030 0.000 1.037 140 V CB 1.815 33.631 31.823 -0.012 0.000 1.060 140 V HN 1.041 nan 8.190 nan 0.000 0.437 141 T N 1.894 116.417 114.554 -0.052 0.000 2.855 141 T HA 0.742 5.093 4.350 0.002 0.000 0.281 141 T C -0.594 174.047 174.700 -0.099 0.000 1.007 141 T CA -0.392 61.673 62.100 -0.058 0.000 1.009 141 T CB 1.613 70.477 68.868 -0.008 0.000 0.983 141 T HN 0.788 nan 8.240 nan 0.000 0.455 142 V N 1.759 121.618 119.914 -0.091 0.000 2.555 142 V HA 0.822 4.944 4.120 0.002 0.000 0.302 142 V C 0.450 176.539 176.094 -0.008 0.000 1.038 142 V CA -0.678 61.566 62.300 -0.094 0.000 0.887 142 V CB 1.990 33.727 31.823 -0.143 0.000 0.991 142 V HN 1.049 nan 8.190 nan 0.000 0.434 143 G N 4.125 112.976 108.800 0.086 0.000 2.530 143 G HA2 0.792 4.754 3.960 0.002 0.000 0.316 143 G HA3 0.792 4.754 3.960 0.002 0.000 0.316 143 G C -1.278 173.693 174.900 0.117 0.000 1.298 143 G CA -0.446 44.731 45.100 0.128 0.000 0.948 143 G HN 0.574 nan 8.290 nan 0.000 0.486 144 I N 1.327 121.936 120.570 0.066 0.000 2.533 144 I HA 0.637 4.809 4.170 0.002 0.000 0.290 144 I C -0.065 176.056 176.117 0.007 0.000 1.056 144 I CA -0.489 60.854 61.300 0.072 0.000 1.057 144 I CB 2.324 40.357 38.000 0.055 0.000 1.240 144 I HN 0.600 nan 8.210 nan 0.000 0.423 145 S N 3.194 118.959 115.700 0.108 0.000 2.694 145 S HA 0.274 4.745 4.470 0.002 0.000 0.273 145 S C 0.106 174.872 174.600 0.276 0.000 1.180 145 S CA -0.567 57.689 58.200 0.093 0.000 0.864 145 S CB 1.199 64.476 63.200 0.128 0.000 1.198 145 S HN 0.721 nan 8.310 nan 0.000 0.499 146 K N 0.601 121.163 120.400 0.270 0.000 2.365 146 K HA 0.154 4.476 4.320 0.002 0.000 0.199 146 K C 0.360 177.114 176.600 0.257 0.000 1.045 146 K CA 1.157 57.603 56.287 0.266 0.000 0.962 146 K CB -0.520 32.101 32.500 0.203 0.000 0.759 146 K HN 0.482 nan 8.250 nan 0.000 0.469 147 N N -0.917 117.974 118.700 0.317 0.000 2.732 147 N HA 0.188 4.929 4.740 0.002 0.000 0.259 147 N C -0.467 175.230 175.510 0.312 0.000 1.402 147 N CA -1.133 52.118 53.050 0.336 0.000 0.829 147 N CB 1.277 40.063 38.487 0.499 0.000 1.495 147 N HN -0.209 nan 8.380 nan 0.000 0.511 148 K N -0.320 120.246 120.400 0.277 0.000 2.020 148 K HA -0.141 4.181 4.320 0.002 0.000 0.212 148 K C 1.403 178.072 176.600 0.115 0.000 1.050 148 K CA 2.032 58.432 56.287 0.187 0.000 0.929 148 K CB -0.548 31.821 32.500 -0.219 0.000 0.714 148 K HN 0.357 nan 8.250 nan 0.000 0.443 149 V N 0.959 120.824 119.914 -0.082 0.000 2.231 149 V HA -0.284 3.838 4.120 0.002 0.000 0.250 149 V C 2.077 177.961 176.094 -0.351 0.000 1.058 149 V CA 2.040 64.123 62.300 -0.362 0.000 1.022 149 V CB -0.592 30.747 31.823 -0.807 0.000 0.640 149 V HN 0.226 nan 8.190 nan 0.000 0.445 150 F N 0.177 120.093 119.950 -0.057 0.000 2.365 150 F HA -0.023 4.504 4.527 0.001 0.000 0.300 150 F C 2.318 178.103 175.800 -0.024 0.000 1.090 150 F CA 0.917 58.891 58.000 -0.043 0.000 1.408 150 F CB -0.588 38.400 39.000 -0.020 0.000 1.060 150 F HN 0.095 nan 8.300 nan 0.000 0.534 151 A N 0.236 123.152 122.820 0.161 0.000 1.873 151 A HA -0.228 4.093 4.320 0.002 0.000 0.215 151 A C 2.133 179.692 177.584 -0.041 0.000 1.186 151 A CA 1.867 53.983 52.037 0.132 0.000 0.616 151 A CB -0.583 18.565 19.000 0.246 0.000 0.823 151 A HN 0.238 nan 8.150 nan 0.000 0.442 152 K N 0.447 120.671 120.400 -0.293 0.000 2.032 152 K HA -0.059 4.262 4.320 0.002 0.000 0.209 152 K C 1.606 178.045 176.600 -0.268 0.000 1.048 152 K CA 1.844 57.716 56.287 -0.692 0.000 0.927 152 K CB -0.622 31.506 32.500 -0.620 0.000 0.712 152 K HN 0.494 nan 8.250 nan 0.000 0.441 153 I N 0.556 121.035 120.570 -0.153 0.000 2.226 153 I HA -0.277 3.895 4.170 0.002 0.000 0.245 153 I C 2.322 178.444 176.117 0.009 0.000 1.100 153 I CA 1.176 62.439 61.300 -0.062 0.000 1.374 153 I CB -0.531 37.450 38.000 -0.031 0.000 1.057 153 I HN 0.298 nan 8.210 nan 0.000 0.413 154 A N 0.954 123.798 122.820 0.040 0.000 1.883 154 A HA -0.227 4.094 4.320 0.002 0.000 0.217 154 A C 2.551 180.171 177.584 0.059 0.000 1.186 154 A CA 2.157 54.227 52.037 0.054 0.000 0.624 154 A CB -0.889 18.146 19.000 0.059 0.000 0.822 154 A HN 0.447 nan 8.150 nan 0.000 0.444 155 A N -0.461 122.417 122.820 0.098 0.000 1.969 155 A HA -0.139 4.182 4.320 0.002 0.000 0.218 155 A C 1.761 179.405 177.584 0.100 0.000 1.169 155 A CA 1.802 53.921 52.037 0.137 0.000 0.635 155 A CB -0.543 18.656 19.000 0.330 0.000 0.810 155 A HN 0.460 nan 8.150 nan 0.000 0.445 156 D N -0.132 120.310 120.400 0.069 0.000 2.117 156 D HA -0.147 4.494 4.640 0.002 0.000 0.197 156 D C 2.005 178.334 176.300 0.049 0.000 0.987 156 D CA 1.482 55.514 54.000 0.052 0.000 0.829 156 D CB -0.337 40.470 40.800 0.011 0.000 0.961 156 D HN 0.519 nan 8.370 nan 0.000 0.460 157 M N 0.029 119.653 119.600 0.039 0.000 2.229 157 M HA -0.041 4.441 4.480 0.002 0.000 0.264 157 M C 1.917 178.238 176.300 0.035 0.000 1.063 157 M CA 1.158 56.479 55.300 0.034 0.000 1.114 157 M CB 0.023 32.641 32.600 0.031 0.000 1.387 157 M HN -0.070 nan 8.290 nan 0.000 0.420 158 A N -0.408 122.434 122.820 0.036 0.000 2.275 158 A HA 0.097 4.419 4.320 0.002 0.000 0.212 158 A C 0.614 178.210 177.584 0.019 0.000 1.201 158 A CA -0.031 52.020 52.037 0.024 0.000 0.843 158 A CB -0.089 18.920 19.000 0.015 0.000 0.873 158 A HN 0.114 nan 8.150 nan 0.000 0.492 159 K N 1.784 122.212 120.400 0.046 0.000 2.401 159 K HA 0.235 4.556 4.320 0.002 0.000 0.278 159 K C -2.407 174.197 176.600 0.006 0.000 1.018 159 K CA -0.837 55.485 56.287 0.057 0.000 0.981 159 K CB 0.668 33.259 32.500 0.151 0.000 0.933 159 K HN 0.321 nan 8.250 nan 0.000 0.477 160 P HA 0.178 nan 4.420 nan 0.000 0.288 160 P C -0.640 176.587 177.300 -0.123 0.000 1.297 160 P CA -0.658 62.327 63.100 -0.192 0.000 0.864 160 P CB 0.490 31.799 31.700 -0.652 0.000 1.237 161 N N -1.046 117.604 118.700 -0.084 0.000 2.689 161 N HA -0.151 4.590 4.740 0.002 0.000 0.263 161 N C -0.113 175.361 175.510 -0.059 0.000 0.987 161 N CA 1.261 54.273 53.050 -0.064 0.000 0.782 161 N CB -1.261 37.191 38.487 -0.059 0.000 0.903 161 N HN 0.763 nan 8.380 nan 0.000 0.547 162 G N -0.152 108.617 108.800 -0.053 0.000 3.211 162 G HA2 0.820 4.781 3.960 0.002 0.000 0.262 162 G HA3 0.820 4.781 3.960 0.002 0.000 0.262 162 G C -0.879 173.977 174.900 -0.074 0.000 1.352 162 G CA -0.407 44.665 45.100 -0.047 0.000 1.004 162 G HN 0.636 nan 8.290 nan 0.000 0.559 163 I N -0.651 119.873 120.570 -0.078 0.000 2.735 163 I HA 0.544 4.716 4.170 0.002 0.000 0.287 163 I C -1.624 174.443 176.117 -0.083 0.000 1.452 163 I CA -0.696 60.518 61.300 -0.143 0.000 1.061 163 I CB 1.876 39.683 38.000 -0.323 0.000 1.383 163 I HN 0.604 nan 8.210 nan 0.000 0.425 164 K N 6.164 126.539 120.400 -0.042 0.000 2.508 164 K HA 0.779 5.100 4.320 0.002 0.000 0.260 164 K C -2.173 174.435 176.600 0.013 0.000 0.949 164 K CA -0.642 55.659 56.287 0.024 0.000 0.834 164 K CB 2.623 35.140 32.500 0.027 0.000 1.365 164 K HN 0.392 nan 8.250 nan 0.000 0.437 165 V N 4.601 124.529 119.914 0.022 0.000 2.540 165 V HA 0.462 4.583 4.120 0.002 0.000 0.302 165 V C -0.505 175.498 176.094 -0.151 0.000 1.035 165 V CA -0.737 61.508 62.300 -0.092 0.000 0.873 165 V CB 1.632 33.405 31.823 -0.082 0.000 0.992 165 V HN 0.661 nan 8.190 nan 0.000 0.428 166 I N 4.902 125.341 120.570 -0.217 0.000 2.371 166 I HA 0.299 4.470 4.170 0.002 0.000 0.282 166 I C -0.223 175.712 176.117 -0.304 0.000 1.031 166 I CA -0.624 60.567 61.300 -0.181 0.000 1.180 166 I CB 1.417 39.367 38.000 -0.084 0.000 1.336 166 I HN 0.752 nan 8.210 nan 0.000 0.467 167 D N 3.003 123.244 120.400 -0.264 0.000 2.377 167 D HA 0.053 4.694 4.640 0.002 0.000 0.245 167 D C 0.585 176.858 176.300 -0.045 0.000 1.196 167 D CA -0.384 53.529 54.000 -0.146 0.000 0.962 167 D CB 0.841 41.645 40.800 0.007 0.000 1.127 167 D HN 0.315 nan 8.370 nan 0.000 0.471 168 D N -0.421 120.025 120.400 0.076 0.000 2.239 168 D HA -0.159 4.482 4.640 0.002 0.000 0.202 168 D C 1.397 177.671 176.300 -0.044 0.000 0.993 168 D CA 1.282 55.285 54.000 0.006 0.000 0.874 168 D CB 0.005 40.834 40.800 0.049 0.000 0.922 168 D HN 0.430 nan 8.370 nan 0.000 0.464 169 E N 0.336 120.522 120.200 -0.024 0.000 2.015 169 E HA -0.142 4.209 4.350 0.002 0.000 0.191 169 E C 1.929 178.489 176.600 -0.067 0.000 0.991 169 E CA 0.935 57.314 56.400 -0.035 0.000 0.802 169 E CB -0.314 29.376 29.700 -0.016 0.000 0.759 169 E HN 0.395 nan 8.360 nan 0.000 0.447 170 E N 0.259 120.410 120.200 -0.081 0.000 2.153 170 E HA -0.147 4.204 4.350 0.002 0.000 0.194 170 E C 1.826 178.327 176.600 -0.165 0.000 0.988 170 E CA 0.961 57.303 56.400 -0.098 0.000 0.811 170 E CB 0.116 29.763 29.700 -0.088 0.000 0.746 170 E HN 0.041 nan 8.360 nan 0.000 0.466 171 V N 1.194 120.949 119.914 -0.264 0.000 2.407 171 V HA -0.258 3.863 4.120 0.002 0.000 0.248 171 V C 2.206 178.102 176.094 -0.331 0.000 1.055 171 V CA 2.003 63.994 62.300 -0.516 0.000 1.049 171 V CB -0.398 31.035 31.823 -0.650 0.000 0.662 171 V HN 0.251 nan 8.190 nan 0.000 0.455 172 K N -0.342 119.946 120.400 -0.186 0.000 2.097 172 K HA -0.168 4.153 4.320 0.002 0.000 0.205 172 K C 2.406 178.964 176.600 -0.071 0.000 1.050 172 K CA 1.300 57.525 56.287 -0.104 0.000 0.938 172 K CB -0.184 32.276 32.500 -0.067 0.000 0.718 172 K HN 0.320 nan 8.250 nan 0.000 0.442 173 R N 1.154 121.612 120.500 -0.070 0.000 2.062 173 R HA -0.033 4.308 4.340 0.002 0.000 0.229 173 R C 2.249 178.535 176.300 -0.024 0.000 1.128 173 R CA 0.914 56.990 56.100 -0.040 0.000 0.960 173 R CB -0.158 30.121 30.300 -0.035 0.000 0.855 173 R HN 0.105 nan 8.270 nan 0.000 0.432 174 L N 0.671 121.876 121.223 -0.030 0.000 2.131 174 L HA -0.183 4.158 4.340 0.002 0.000 0.210 174 L C 2.369 179.278 176.870 0.065 0.000 1.092 174 L CA 1.114 55.972 54.840 0.031 0.000 0.759 174 L CB -0.330 41.779 42.059 0.082 0.000 0.903 174 L HN 0.306 nan 8.230 nan 0.000 0.435 175 I N -0.480 120.117 120.570 0.046 0.000 2.423 175 I HA -0.303 3.868 4.170 0.002 0.000 0.254 175 I C 2.708 178.845 176.117 0.034 0.000 1.151 175 I CA 1.271 62.612 61.300 0.068 0.000 1.421 175 I CB -0.251 37.773 38.000 0.039 0.000 1.079 175 I HN 0.294 nan 8.210 nan 0.000 0.431 176 R N 0.059 120.568 120.500 0.016 0.000 2.225 176 R HA -0.003 4.338 4.340 0.002 0.000 0.194 176 R C 1.831 178.137 176.300 0.009 0.000 0.957 176 R CA 0.410 56.515 56.100 0.009 0.000 1.042 176 R CB 0.425 30.726 30.300 0.001 0.000 1.004 176 R HN 0.149 nan 8.270 nan 0.000 0.509 177 E N 0.423 120.630 120.200 0.012 0.000 2.251 177 E HA -0.006 4.345 4.350 0.002 0.000 0.194 177 E C 0.049 176.659 176.600 0.015 0.000 0.964 177 E CA -0.041 56.366 56.400 0.011 0.000 0.868 177 E CB 0.010 29.714 29.700 0.007 0.000 0.828 177 E HN 0.083 nan 8.360 nan 0.000 0.481 178 L N 3.459 124.699 121.223 0.028 0.000 2.462 178 L HA 0.041 4.382 4.340 0.002 0.000 0.272 178 L C 0.041 176.917 176.870 0.010 0.000 1.166 178 L CA -0.115 54.741 54.840 0.026 0.000 0.880 178 L CB 0.281 42.370 42.059 0.050 0.000 1.142 178 L HN -0.171 nan 8.230 nan 0.000 0.473 179 D N 4.131 124.532 120.400 0.002 0.000 2.450 179 D HA -0.105 4.537 4.640 0.002 0.000 0.247 179 D C 1.334 177.626 176.300 -0.013 0.000 1.162 179 D CA 0.373 54.370 54.000 -0.005 0.000 0.879 179 D CB 0.550 41.346 40.800 -0.006 0.000 1.163 179 D HN 0.685 nan 8.370 nan 0.000 0.472 180 I N 3.427 123.988 120.570 -0.015 0.000 2.657 180 I HA -0.279 3.893 4.170 0.002 0.000 0.261 180 I C 1.915 178.017 176.117 -0.024 0.000 1.212 180 I CA 1.096 62.382 61.300 -0.024 0.000 1.453 180 I CB 0.142 38.130 38.000 -0.020 0.000 1.092 180 I HN 0.547 nan 8.210 nan 0.000 0.452 181 A N -0.614 122.195 122.820 -0.020 0.000 2.066 181 A HA -0.153 4.168 4.320 0.002 0.000 0.218 181 A C 1.719 179.288 177.584 -0.025 0.000 1.157 181 A CA 1.284 53.309 52.037 -0.020 0.000 0.670 181 A CB -0.294 18.696 19.000 -0.017 0.000 0.804 181 A HN 0.377 nan 8.150 nan 0.000 0.453 182 D N -0.220 120.164 120.400 -0.027 0.000 2.328 182 D HA 0.132 4.773 4.640 0.002 0.000 0.226 182 D C -0.146 176.121 176.300 -0.056 0.000 1.066 182 D CA 0.286 54.267 54.000 -0.033 0.000 0.861 182 D CB 0.337 41.124 40.800 -0.022 0.000 0.912 182 D HN 0.144 nan 8.370 nan 0.000 0.521 183 V N 2.641 122.518 119.914 -0.062 0.000 2.461 183 V HA 0.169 4.291 4.120 0.002 0.000 0.275 183 V C -2.040 174.019 176.094 -0.059 0.000 1.047 183 V CA -1.668 60.575 62.300 -0.095 0.000 0.955 183 V CB 1.276 33.035 31.823 -0.106 0.000 0.988 183 V HN -0.111 nan 8.190 nan 0.000 0.471 184 P HA 0.187 nan 4.420 nan 0.000 0.264 184 P C 0.932 178.220 177.300 -0.019 0.000 1.183 184 P CA 1.318 64.378 63.100 -0.065 0.000 0.763 184 P CB 0.491 32.126 31.700 -0.108 0.000 0.807 185 G N 2.374 111.133 108.800 -0.068 0.000 2.176 185 G HA2 -0.179 3.782 3.960 0.002 0.000 0.253 185 G HA3 -0.179 3.782 3.960 0.002 0.000 0.253 185 G C -0.021 174.846 174.900 -0.055 0.000 0.979 185 G CA -0.487 44.542 45.100 -0.118 0.000 0.641 185 G HN 0.483 nan 8.290 nan 0.000 0.530 186 I N 2.190 122.750 120.570 -0.017 0.000 2.464 186 I HA 0.484 4.655 4.170 0.002 0.000 0.277 186 I C 1.214 177.318 176.117 -0.022 0.000 1.040 186 I CA -0.414 60.882 61.300 -0.007 0.000 1.153 186 I CB 0.261 38.267 38.000 0.011 0.000 1.274 186 I HN 0.139 nan 8.210 nan 0.000 0.469 187 G N 3.936 112.720 108.800 -0.028 0.000 2.508 187 G HA2 -0.002 3.959 3.960 0.002 0.000 0.278 187 G HA3 -0.002 3.959 3.960 0.002 0.000 0.278 187 G C 0.891 175.777 174.900 -0.023 0.000 1.389 187 G CA -0.294 44.789 45.100 -0.028 0.000 1.050 187 G HN 0.606 nan 8.290 nan 0.000 0.522 188 N N -0.846 117.840 118.700 -0.023 0.000 2.381 188 N HA -0.068 4.673 4.740 0.002 0.000 0.182 188 N C 2.091 177.590 175.510 -0.019 0.000 1.025 188 N CA 0.592 53.630 53.050 -0.020 0.000 0.888 188 N CB -0.050 38.426 38.487 -0.019 0.000 0.965 188 N HN 0.501 nan 8.380 nan 0.000 0.438 189 I N 0.139 120.697 120.570 -0.021 0.000 2.277 189 I HA -0.166 4.005 4.170 0.002 0.000 0.243 189 I C 1.734 177.838 176.117 -0.020 0.000 1.094 189 I CA 1.015 62.302 61.300 -0.021 0.000 1.393 189 I CB -0.480 37.506 38.000 -0.023 0.000 1.078 189 I HN 0.081 nan 8.210 nan 0.000 0.417 190 T N 0.941 115.483 114.554 -0.020 0.000 2.951 190 T HA -0.001 4.351 4.350 0.002 0.000 0.268 190 T C 2.016 176.707 174.700 -0.014 0.000 1.073 190 T CA 1.025 63.115 62.100 -0.017 0.000 1.134 190 T CB -0.161 68.699 68.868 -0.014 0.000 0.884 190 T HN 0.402 nan 8.240 nan 0.000 0.479 191 A N 1.846 124.658 122.820 -0.015 0.000 1.851 191 A HA -0.149 4.172 4.320 0.002 0.000 0.216 191 A C 2.250 179.825 177.584 -0.014 0.000 1.195 191 A CA 1.794 53.823 52.037 -0.014 0.000 0.622 191 A CB -0.683 18.308 19.000 -0.015 0.000 0.831 191 A HN 0.380 nan 8.150 nan 0.000 0.444 192 E N 0.003 120.194 120.200 -0.015 0.000 2.085 192 E HA -0.153 4.198 4.350 0.002 0.000 0.194 192 E C 2.015 178.605 176.600 -0.015 0.000 0.994 192 E CA 1.603 57.994 56.400 -0.014 0.000 0.801 192 E CB -0.185 29.506 29.700 -0.015 0.000 0.743 192 E HN 0.623 nan 8.360 nan 0.000 0.453 193 K N -0.172 120.218 120.400 -0.017 0.000 2.103 193 K HA -0.141 4.180 4.320 0.002 0.000 0.207 193 K C 2.133 178.722 176.600 -0.019 0.000 1.048 193 K CA 1.215 57.490 56.287 -0.020 0.000 0.930 193 K CB -0.235 32.251 32.500 -0.023 0.000 0.716 193 K HN 0.183 nan 8.250 nan 0.000 0.444 194 L N 0.858 122.070 121.223 -0.017 0.000 2.131 194 L HA -0.198 4.144 4.340 0.002 0.000 0.210 194 L C 2.208 179.069 176.870 -0.014 0.000 1.092 194 L CA 1.316 56.147 54.840 -0.016 0.000 0.759 194 L CB -0.251 41.800 42.059 -0.013 0.000 0.903 194 L HN 0.140 nan 8.230 nan 0.000 0.435 195 K N 0.140 120.532 120.400 -0.013 0.000 2.062 195 K HA -0.115 4.207 4.320 0.002 0.000 0.205 195 K C 2.038 178.631 176.600 -0.012 0.000 1.051 195 K CA 0.912 57.192 56.287 -0.012 0.000 0.941 195 K CB 0.001 32.494 32.500 -0.011 0.000 0.719 195 K HN 0.138 nan 8.250 nan 0.000 0.440 196 K N 0.743 121.135 120.400 -0.013 0.000 2.362 196 K HA -0.102 4.219 4.320 0.002 0.000 0.202 196 K C 1.429 178.020 176.600 -0.014 0.000 1.045 196 K CA 0.902 57.181 56.287 -0.014 0.000 0.936 196 K CB 0.004 32.495 32.500 -0.015 0.000 0.747 196 K HN 0.143 nan 8.250 nan 0.000 0.467 197 L N -0.968 120.246 121.223 -0.015 0.000 2.607 197 L HA 0.158 4.499 4.340 0.002 0.000 0.228 197 L C 1.141 178.004 176.870 -0.011 0.000 1.123 197 L CA 0.197 55.028 54.840 -0.015 0.000 0.890 197 L CB 0.361 42.408 42.059 -0.020 0.000 1.103 197 L HN 0.373 nan 8.230 nan 0.000 0.468 198 G N 1.030 109.824 108.800 -0.010 0.000 2.179 198 G HA2 -0.287 3.675 3.960 0.002 0.000 0.260 198 G HA3 -0.287 3.675 3.960 0.002 0.000 0.260 198 G C 0.286 175.182 174.900 -0.006 0.000 0.977 198 G CA -0.150 44.946 45.100 -0.007 0.000 0.641 198 G HN 0.297 nan 8.290 nan 0.000 0.533 199 I N 1.496 122.061 120.570 -0.008 0.000 2.352 199 I HA 0.264 4.436 4.170 0.002 0.000 0.290 199 I C 0.709 176.822 176.117 -0.008 0.000 1.036 199 I CA -0.411 60.885 61.300 -0.007 0.000 1.336 199 I CB 0.800 38.795 38.000 -0.008 0.000 1.407 199 I HN 0.068 nan 8.210 nan 0.000 0.497 200 N N 5.312 124.008 118.700 -0.006 0.000 2.145 200 N HA 0.179 4.920 4.740 0.002 0.000 0.219 200 N C -0.079 175.428 175.510 -0.006 0.000 1.266 200 N CA -0.060 52.986 53.050 -0.006 0.000 0.902 200 N CB 1.156 39.640 38.487 -0.005 0.000 1.078 200 N HN 0.484 nan 8.380 nan 0.000 0.513 201 K N 0.447 120.844 120.400 -0.005 0.000 2.509 201 K HA 0.397 4.718 4.320 0.002 0.000 0.266 201 K C 1.087 177.684 176.600 -0.005 0.000 0.987 201 K CA -0.638 55.648 56.287 -0.003 0.000 0.868 201 K CB 2.027 34.528 32.500 0.002 0.000 1.421 201 K HN -0.197 nan 8.250 nan 0.000 0.444 202 L N 0.793 122.014 121.223 -0.004 0.000 1.989 202 L HA -0.213 4.128 4.340 0.002 0.000 0.211 202 L C 2.372 179.242 176.870 -0.000 0.000 1.071 202 L CA 1.412 56.245 54.840 -0.012 0.000 0.749 202 L CB -0.412 41.647 42.059 0.001 0.000 0.890 202 L HN 0.476 nan 8.230 nan 0.000 0.431 203 V N 0.560 120.479 119.914 0.009 0.000 2.317 203 V HA -0.383 3.738 4.120 0.002 0.000 0.251 203 V C 1.887 177.986 176.094 0.009 0.000 1.065 203 V CA 2.613 64.919 62.300 0.011 0.000 1.049 203 V CB -0.453 31.375 31.823 0.010 0.000 0.651 203 V HN 0.524 nan 8.190 nan 0.000 0.450 204 D N 0.081 120.484 120.400 0.005 0.000 2.228 204 D HA -0.174 4.468 4.640 0.002 0.000 0.203 204 D C 2.269 178.574 176.300 0.008 0.000 0.988 204 D CA 1.840 55.843 54.000 0.005 0.000 0.864 204 D CB -0.485 40.315 40.800 0.001 0.000 0.928 204 D HN 0.757 nan 8.370 nan 0.000 0.469 205 T N -1.658 112.902 114.554 0.009 0.000 3.007 205 T HA -0.064 4.288 4.350 0.002 0.000 0.270 205 T C 1.818 176.539 174.700 0.034 0.000 1.107 205 T CA 0.475 62.586 62.100 0.018 0.000 1.118 205 T CB -0.387 68.491 68.868 0.017 0.000 0.889 205 T HN 0.196 nan 8.240 nan 0.000 0.506 206 L N 0.744 121.983 121.223 0.028 0.000 2.554 206 L HA 0.213 4.554 4.340 0.002 0.000 0.226 206 L C 1.374 178.262 176.870 0.029 0.000 1.137 206 L CA 0.279 55.138 54.840 0.032 0.000 0.863 206 L CB -0.072 42.001 42.059 0.024 0.000 0.985 206 L HN 0.205 nan 8.230 nan 0.000 0.451 207 S N 0.580 116.294 115.700 0.024 0.000 2.525 207 S HA 0.496 4.967 4.470 0.002 0.000 0.242 207 S C 0.015 174.626 174.600 0.019 0.000 1.164 207 S CA -0.157 58.055 58.200 0.019 0.000 1.154 207 S CB 0.169 63.377 63.200 0.012 0.000 0.875 207 S HN 0.103 nan 8.310 nan 0.000 0.482 208 I N 1.121 121.707 120.570 0.028 0.000 2.787 208 I HA 0.174 4.346 4.170 0.002 0.000 0.294 208 I C -0.878 175.265 176.117 0.043 0.000 1.365 208 I CA -0.790 60.524 61.300 0.023 0.000 1.029 208 I CB 2.647 40.652 38.000 0.008 0.000 1.313 208 I HN 0.088 nan 8.210 nan 0.000 0.431 209 E N 4.316 124.539 120.200 0.038 0.000 2.493 209 E HA -0.073 4.278 4.350 0.002 0.000 0.255 209 E C 0.485 177.131 176.600 0.077 0.000 0.999 209 E CA 0.153 56.591 56.400 0.064 0.000 0.934 209 E CB 0.584 30.309 29.700 0.041 0.000 0.940 209 E HN 0.464 nan 8.360 nan 0.000 0.473 210 F N 4.360 124.313 119.950 0.005 0.000 2.063 210 F HA -0.351 4.176 4.527 -0.001 0.000 0.298 210 F C 1.691 177.495 175.800 0.007 0.000 1.105 210 F CA 2.266 60.270 58.000 0.007 0.000 1.215 210 F CB -0.021 38.984 39.000 0.008 0.000 0.972 210 F HN 0.489 nan 8.300 nan 0.000 0.483 211 D N 0.242 120.655 120.400 0.021 0.000 2.190 211 D HA -0.223 4.419 4.640 0.002 0.000 0.200 211 D C 2.237 178.439 176.300 -0.164 0.000 0.992 211 D CA 1.271 55.219 54.000 -0.086 0.000 0.854 211 D CB -0.312 40.523 40.800 0.057 0.000 0.936 211 D HN 0.409 nan 8.370 nan 0.000 0.462 212 K N -0.087 120.244 120.400 -0.115 0.000 2.031 212 K HA -0.038 4.283 4.320 0.002 0.000 0.205 212 K C 2.301 178.811 176.600 -0.150 0.000 1.049 212 K CA 0.294 56.522 56.287 -0.099 0.000 0.939 212 K CB -0.147 32.322 32.500 -0.052 0.000 0.717 212 K HN 0.128 nan 8.250 nan 0.000 0.438 213 L N 1.509 122.614 121.223 -0.196 0.000 1.989 213 L HA -0.220 4.121 4.340 0.002 0.000 0.211 213 L C 2.685 179.379 176.870 -0.293 0.000 1.071 213 L CA 1.514 56.229 54.840 -0.208 0.000 0.749 213 L CB -0.481 41.462 42.059 -0.193 0.000 0.890 213 L HN 0.255 nan 8.230 nan 0.000 0.431 214 K N 0.391 120.457 120.400 -0.558 0.000 2.160 214 K HA -0.188 4.133 4.320 0.002 0.000 0.206 214 K C 1.715 178.161 176.600 -0.256 0.000 1.047 214 K CA 1.711 57.677 56.287 -0.534 0.000 0.930 214 K CB -0.528 31.460 32.500 -0.853 0.000 0.720 214 K HN 0.458 nan 8.250 nan 0.000 0.450 215 G N 0.885 109.559 108.800 -0.210 0.000 2.404 215 G HA2 -0.198 3.763 3.960 0.002 0.000 0.214 215 G HA3 -0.198 3.763 3.960 0.002 0.000 0.214 215 G C 1.612 176.457 174.900 -0.092 0.000 1.189 215 G CA 0.510 45.538 45.100 -0.120 0.000 0.789 215 G HN 0.173 nan 8.290 nan 0.000 0.533 216 M N 0.794 120.339 119.600 -0.092 0.000 2.099 216 M HA 0.110 4.591 4.480 0.002 0.000 0.262 216 M C 2.434 178.698 176.300 -0.060 0.000 1.067 216 M CA 1.174 56.434 55.300 -0.066 0.000 1.124 216 M CB -0.512 32.053 32.600 -0.058 0.000 1.353 216 M HN 0.488 nan 8.290 nan 0.000 0.410 217 I N -2.813 117.715 120.570 -0.070 0.000 3.974 217 I HA 0.490 4.661 4.170 0.002 0.000 0.334 217 I C 0.419 176.506 176.117 -0.050 0.000 1.437 217 I CA -0.134 61.136 61.300 -0.050 0.000 1.113 217 I CB -0.301 37.679 38.000 -0.034 0.000 1.063 217 I HN 0.310 nan 8.210 nan 0.000 0.400 218 G N 2.323 111.082 108.800 -0.069 0.000 2.716 218 G HA2 -0.254 3.707 3.960 0.002 0.000 0.686 218 G HA3 -0.254 3.707 3.960 0.002 0.000 0.686 218 G C 0.168 175.035 174.900 -0.055 0.000 1.337 218 G CA 0.210 45.277 45.100 -0.054 0.000 0.829 218 G HN 0.592 nan 8.290 nan 0.000 0.599 219 E N 0.754 120.940 120.200 -0.024 0.000 2.058 219 E HA -0.061 4.290 4.350 0.002 0.000 0.194 219 E C 2.803 179.476 176.600 0.122 0.000 0.997 219 E CA 2.162 58.596 56.400 0.057 0.000 0.801 219 E CB -0.244 29.538 29.700 0.137 0.000 0.746 219 E HN 1.205 nan 8.360 nan 0.000 0.450 220 A N 1.041 123.908 122.820 0.079 0.000 1.883 220 A HA -0.219 4.102 4.320 0.002 0.000 0.217 220 A C 2.164 179.814 177.584 0.110 0.000 1.186 220 A CA 1.994 54.081 52.037 0.083 0.000 0.624 220 A CB -0.492 18.525 19.000 0.028 0.000 0.822 220 A HN 0.134 nan 8.150 nan 0.000 0.444 221 K N -0.154 120.289 120.400 0.072 0.000 2.211 221 K HA 0.133 4.454 4.320 0.002 0.000 0.203 221 K C 1.892 178.589 176.600 0.161 0.000 1.050 221 K CA 1.262 57.615 56.287 0.110 0.000 0.945 221 K CB -0.423 32.102 32.500 0.042 0.000 0.732 221 K HN 0.372 nan 8.250 nan 0.000 0.451 222 A N 0.652 123.536 122.820 0.108 0.000 1.872 222 A HA -0.104 4.218 4.320 0.002 0.000 0.214 222 A C 1.861 179.589 177.584 0.240 0.000 1.187 222 A CA 1.445 53.545 52.037 0.105 0.000 0.614 222 A CB -0.327 18.627 19.000 -0.077 0.000 0.826 222 A HN 0.265 nan 8.150 nan 0.000 0.442 223 K N -1.584 119.005 120.400 0.315 0.000 2.147 223 K HA -0.150 4.172 4.320 0.002 0.000 0.205 223 K C 1.924 178.662 176.600 0.231 0.000 1.049 223 K CA 1.568 58.021 56.287 0.277 0.000 0.936 223 K CB -0.356 32.279 32.500 0.225 0.000 0.722 223 K HN 0.614 nan 8.250 nan 0.000 0.446 224 Y N 1.879 122.244 120.300 0.109 0.000 2.070 224 Y HA -0.217 4.335 4.550 0.004 0.000 0.279 224 Y C 1.818 177.755 175.900 0.062 0.000 1.134 224 Y CA 1.416 59.574 58.100 0.096 0.000 1.113 224 Y CB -0.523 37.964 38.460 0.045 0.000 0.981 224 Y HN -0.106 nan 8.280 nan 0.000 0.487 225 L N -0.231 120.946 121.223 -0.077 0.000 2.042 225 L HA -0.273 4.068 4.340 0.002 0.000 0.210 225 L C 2.567 179.377 176.870 -0.101 0.000 1.076 225 L CA 1.776 56.497 54.840 -0.197 0.000 0.749 225 L CB -0.662 41.373 42.059 -0.041 0.000 0.893 225 L HN 0.331 nan 8.230 nan 0.000 0.432 226 I N -0.323 120.258 120.570 0.018 0.000 2.179 226 I HA -0.324 3.848 4.170 0.002 0.000 0.242 226 I C 2.817 178.953 176.117 0.032 0.000 1.088 226 I CA 1.727 63.056 61.300 0.050 0.000 1.357 226 I CB -0.314 37.759 38.000 0.122 0.000 1.051 226 I HN 0.374 nan 8.210 nan 0.000 0.409 227 S N 1.081 116.809 115.700 0.047 0.000 2.382 227 S HA -0.158 4.313 4.470 0.002 0.000 0.228 227 S C 2.023 176.672 174.600 0.081 0.000 1.027 227 S CA 0.926 59.170 58.200 0.074 0.000 0.991 227 S CB -0.871 62.404 63.200 0.125 0.000 0.823 227 S HN 0.392 nan 8.310 nan 0.000 0.469 228 L N 1.279 122.493 121.223 -0.015 0.000 2.017 228 L HA -0.087 4.254 4.340 0.002 0.000 0.208 228 L C 3.228 180.138 176.870 0.066 0.000 1.073 228 L CA 1.456 56.273 54.840 -0.038 0.000 0.745 228 L CB -0.852 40.988 42.059 -0.364 0.000 0.894 228 L HN 0.504 nan 8.230 nan 0.000 0.432 229 A N -0.303 122.526 122.820 0.015 0.000 1.930 229 A HA -0.172 4.149 4.320 0.002 0.000 0.217 229 A C 2.193 179.803 177.584 0.044 0.000 1.175 229 A CA 1.149 53.209 52.037 0.039 0.000 0.627 229 A CB -0.446 18.563 19.000 0.015 0.000 0.815 229 A HN 0.330 nan 8.150 nan 0.000 0.443 230 R N -0.527 119.999 120.500 0.044 0.000 2.346 230 R HA -0.031 4.310 4.340 0.002 0.000 0.199 230 R C 0.011 176.340 176.300 0.049 0.000 1.015 230 R CA 0.547 56.671 56.100 0.039 0.000 1.058 230 R CB -0.208 30.112 30.300 0.034 0.000 0.921 230 R HN 0.466 nan 8.270 nan 0.000 0.475 231 D N 1.013 121.457 120.400 0.074 0.000 2.811 231 D HA -0.195 4.447 4.640 0.002 0.000 0.231 231 D C -0.332 176.024 176.300 0.093 0.000 1.157 231 D CA 1.149 55.200 54.000 0.084 0.000 0.716 231 D CB -0.705 40.111 40.800 0.028 0.000 1.077 231 D HN 0.456 nan 8.370 nan 0.000 0.428 232 E N -1.041 119.223 120.200 0.106 0.000 2.583 232 E HA 0.057 4.408 4.350 0.002 0.000 0.213 232 E C 0.038 176.698 176.600 0.101 0.000 0.989 232 E CA -0.459 55.990 56.400 0.081 0.000 0.991 232 E CB 0.464 30.192 29.700 0.045 0.000 1.040 232 E HN 0.414 nan 8.360 nan 0.000 0.481 233 Y N 1.257 121.582 120.300 0.043 0.000 2.496 233 Y HA 0.117 4.668 4.550 0.001 0.000 0.334 233 Y C 0.342 176.276 175.900 0.056 0.000 1.080 233 Y CA 0.351 58.474 58.100 0.038 0.000 1.355 233 Y CB 0.352 38.819 38.460 0.012 0.000 1.193 233 Y HN -0.148 nan 8.280 nan 0.000 0.523 234 N N 3.013 121.396 118.700 -0.529 0.000 2.390 234 N HA 0.062 4.804 4.740 0.002 0.000 0.259 234 N C -1.402 173.866 175.510 -0.404 0.000 1.395 234 N CA -0.147 52.703 53.050 -0.334 0.000 0.852 234 N CB 0.178 38.588 38.487 -0.128 0.000 1.371 234 N HN 0.536 nan 8.380 nan 0.000 0.491 235 E N 1.880 121.632 120.200 -0.746 0.000 2.652 235 E HA 0.014 4.366 4.350 0.002 0.000 0.255 235 E C -2.077 174.416 176.600 -0.178 0.000 0.952 235 E CA -0.737 55.427 56.400 -0.393 0.000 0.947 235 E CB 0.018 29.512 29.700 -0.344 0.000 0.912 235 E HN 0.407 nan 8.360 nan 0.000 0.489 236 P HA 0.198 nan 4.420 nan 0.000 0.276 236 P C -0.196 177.082 177.300 -0.036 0.000 1.252 236 P CA -0.600 62.470 63.100 -0.050 0.000 0.802 236 P CB 0.730 32.408 31.700 -0.037 0.000 1.035 237 I N 2.495 123.065 120.570 0.001 0.000 2.337 237 I HA 0.225 4.396 4.170 0.002 0.000 0.291 237 I C 0.879 177.009 176.117 0.022 0.000 1.046 237 I CA 0.320 61.631 61.300 0.019 0.000 1.324 237 I CB -0.341 37.706 38.000 0.078 0.000 1.409 237 I HN 0.145 nan 8.210 nan 0.000 0.494 238 R N 3.448 123.956 120.500 0.014 0.000 2.744 238 R HA 0.486 4.828 4.340 0.002 0.000 0.279 238 R C -0.611 175.710 176.300 0.034 0.000 0.977 238 R CA -1.013 55.099 56.100 0.020 0.000 0.906 238 R CB 1.043 31.346 30.300 0.005 0.000 1.197 238 R HN 0.400 nan 8.270 nan 0.000 0.463 239 T N 3.325 117.902 114.554 0.038 0.000 2.867 239 T HA 0.154 4.505 4.350 0.002 0.000 0.297 239 T C 0.560 175.283 174.700 0.039 0.000 0.989 239 T CA 0.179 62.306 62.100 0.044 0.000 1.159 239 T CB 0.251 69.143 68.868 0.040 0.000 0.928 239 T HN 0.089 nan 8.240 nan 0.000 0.538 240 R N 1.904 122.431 120.500 0.045 0.000 2.457 240 R HA 0.569 4.911 4.340 0.002 0.000 0.284 240 R C -0.730 175.599 176.300 0.048 0.000 1.024 240 R CA -0.704 55.421 56.100 0.042 0.000 1.025 240 R CB 1.049 31.376 30.300 0.046 0.000 1.063 240 R HN 0.345 nan 8.270 nan 0.000 0.493 241 V N 3.307 123.252 119.914 0.051 0.000 2.495 241 V HA 0.319 4.440 4.120 0.002 0.000 0.298 241 V C 0.171 176.319 176.094 0.090 0.000 1.031 241 V CA -1.021 61.319 62.300 0.067 0.000 0.871 241 V CB 1.663 33.527 31.823 0.067 0.000 0.988 241 V HN 0.708 nan 8.190 nan 0.000 0.432 242 R N 3.136 123.704 120.500 0.113 0.000 2.502 242 R HA 0.112 4.453 4.340 0.002 0.000 0.292 242 R C 0.501 176.956 176.300 0.258 0.000 0.998 242 R CA 0.282 56.481 56.100 0.164 0.000 1.056 242 R CB 0.496 30.888 30.300 0.155 0.000 0.939 242 R HN 0.647 nan 8.270 nan 0.000 0.411 243 K N 0.316 120.824 120.400 0.181 0.000 2.412 243 K HA 0.105 4.427 4.320 0.002 0.000 0.202 243 K C 0.139 176.684 176.600 -0.092 0.000 1.102 243 K CA 0.132 56.444 56.287 0.042 0.000 1.027 243 K CB 1.151 33.636 32.500 -0.027 0.000 0.931 243 K HN 0.347 nan 8.250 nan 0.000 0.557 244 S N 0.759 116.536 115.700 0.129 0.000 2.540 244 S HA 0.562 5.034 4.470 0.002 0.000 0.275 244 S C -1.783 172.995 174.600 0.295 0.000 1.123 244 S CA -0.717 57.569 58.200 0.142 0.000 0.907 244 S CB 0.997 64.221 63.200 0.040 0.000 1.081 244 S HN 0.012 nan 8.310 nan 0.000 0.476 245 I N 3.439 124.235 120.570 0.376 0.000 2.512 245 I HA 0.663 4.834 4.170 0.002 0.000 0.287 245 I C 0.513 176.793 176.117 0.272 0.000 1.069 245 I CA -0.206 61.268 61.300 0.289 0.000 1.056 245 I CB 1.095 39.245 38.000 0.250 0.000 1.229 245 I HN 0.824 nan 8.210 nan 0.000 0.429 246 G N 4.981 113.892 108.800 0.185 0.000 2.721 246 G HA2 0.784 4.745 3.960 0.002 0.000 0.296 246 G HA3 0.784 4.745 3.960 0.002 0.000 0.296 246 G C -1.671 173.308 174.900 0.132 0.000 1.383 246 G CA -0.635 44.554 45.100 0.148 0.000 0.788 246 G HN 0.486 nan 8.290 nan 0.000 0.500 247 R N -1.190 119.373 120.500 0.105 0.000 2.643 247 R HA 0.745 5.087 4.340 0.002 0.000 0.269 247 R C -2.108 174.232 176.300 0.067 0.000 1.037 247 R CA -0.669 55.492 56.100 0.102 0.000 0.894 247 R CB 1.646 32.029 30.300 0.139 0.000 1.238 247 R HN 0.842 nan 8.270 nan 0.000 0.459 248 I N 4.276 124.880 120.570 0.058 0.000 2.644 248 I HA 0.669 4.840 4.170 0.002 0.000 0.291 248 I C -1.380 174.758 176.117 0.035 0.000 1.180 248 I CA -0.868 60.452 61.300 0.033 0.000 1.040 248 I CB 2.050 40.056 38.000 0.011 0.000 1.255 248 I HN 0.603 nan 8.210 nan 0.000 0.422 249 V N 2.203 122.132 119.914 0.024 0.000 3.001 249 V HA 0.681 4.803 4.120 0.002 0.000 0.314 249 V C -0.314 175.739 176.094 -0.069 0.000 1.099 249 V CA -0.411 61.903 62.300 0.022 0.000 0.989 249 V CB 1.684 33.572 31.823 0.108 0.000 1.040 249 V HN 0.710 nan 8.190 nan 0.000 0.434 250 T N 4.609 119.116 114.554 -0.078 0.000 2.837 250 T HA 0.582 4.933 4.350 0.002 0.000 0.285 250 T C -0.034 174.482 174.700 -0.306 0.000 0.984 250 T CA -0.246 61.760 62.100 -0.157 0.000 1.049 250 T CB 0.923 69.740 68.868 -0.085 0.000 0.947 250 T HN 0.702 nan 8.240 nan 0.000 0.472 251 M N 2.466 121.758 119.600 -0.513 0.000 2.342 251 M HA 0.333 4.815 4.480 0.002 0.000 0.332 251 M C 1.585 177.758 176.300 -0.210 0.000 1.166 251 M CA -0.634 54.180 55.300 -0.810 0.000 1.086 251 M CB 1.166 33.217 32.600 -0.915 0.000 1.541 251 M HN 0.574 nan 8.290 nan 0.000 0.462 252 K N 1.131 121.551 120.400 0.033 0.000 2.074 252 K HA -0.146 4.175 4.320 0.002 0.000 0.209 252 K C 0.281 176.910 176.600 0.048 0.000 1.048 252 K CA 1.478 57.814 56.287 0.083 0.000 0.926 252 K CB 0.034 32.621 32.500 0.146 0.000 0.713 252 K HN 0.631 nan 8.250 nan 0.000 0.444 253 R N 0.192 120.710 120.500 0.031 0.000 2.740 253 R HA 0.302 4.643 4.340 0.002 0.000 0.273 253 R C -0.903 175.389 176.300 -0.012 0.000 0.998 253 R CA -1.059 55.056 56.100 0.024 0.000 0.900 253 R CB 0.575 30.902 30.300 0.045 0.000 1.223 253 R HN -0.209 nan 8.270 nan 0.000 0.466 254 N N 0.510 119.204 118.700 -0.011 0.000 2.340 254 N HA 0.181 4.922 4.740 0.002 0.000 0.236 254 N C -0.416 175.086 175.510 -0.012 0.000 1.296 254 N CA 0.207 53.242 53.050 -0.025 0.000 0.896 254 N CB 1.001 39.479 38.487 -0.014 0.000 1.127 254 N HN 0.648 nan 8.380 nan 0.000 0.442 255 S N -0.982 114.707 115.700 -0.018 0.000 2.633 255 S HA 0.373 4.844 4.470 0.002 0.000 0.271 255 S C -0.827 173.768 174.600 -0.008 0.000 1.112 255 S CA -0.733 57.465 58.200 -0.004 0.000 0.828 255 S CB 0.832 64.038 63.200 0.011 0.000 1.086 255 S HN 0.598 nan 8.310 nan 0.000 0.461 256 R N 0.966 121.466 120.500 -0.000 0.000 2.566 256 R HA 0.264 4.606 4.340 0.002 0.000 0.388 256 R C -0.160 176.143 176.300 0.004 0.000 0.989 256 R CA -0.325 55.774 56.100 -0.001 0.000 1.164 256 R CB 0.400 30.700 30.300 -0.000 0.000 1.459 256 R HN 0.551 nan 8.270 nan 0.000 0.553 257 N N 2.010 120.715 118.700 0.009 0.000 2.426 257 N HA 0.092 4.834 4.740 0.002 0.000 0.257 257 N C 0.996 176.513 175.510 0.012 0.000 1.002 257 N CA -0.014 53.044 53.050 0.014 0.000 0.942 257 N CB 1.231 39.730 38.487 0.020 0.000 1.112 257 N HN 0.136 nan 8.380 nan 0.000 0.499 258 L N 3.075 124.302 121.223 0.008 0.000 1.978 258 L HA -0.208 4.133 4.340 0.002 0.000 0.218 258 L C 1.748 178.612 176.870 -0.009 0.000 1.075 258 L CA 1.544 56.382 54.840 -0.002 0.000 0.767 258 L CB -0.070 41.995 42.059 0.010 0.000 0.890 258 L HN 0.587 nan 8.230 nan 0.000 0.434 259 E N -0.361 119.845 120.200 0.010 0.000 2.209 259 E HA -0.261 4.091 4.350 0.002 0.000 0.196 259 E C 1.940 178.544 176.600 0.006 0.000 0.993 259 E CA 0.979 57.387 56.400 0.014 0.000 0.819 259 E CB -0.154 29.564 29.700 0.029 0.000 0.745 259 E HN 0.565 nan 8.360 nan 0.000 0.477 260 E N -0.155 120.058 120.200 0.022 0.000 2.170 260 E HA -0.015 4.336 4.350 0.002 0.000 0.191 260 E C 2.024 178.689 176.600 0.108 0.000 0.981 260 E CA 0.245 56.678 56.400 0.054 0.000 0.830 260 E CB 0.172 29.910 29.700 0.064 0.000 0.775 260 E HN 0.253 nan 8.360 nan 0.000 0.470 261 I N 0.425 121.034 120.570 0.064 0.000 2.585 261 I HA -0.152 4.020 4.170 0.002 0.000 0.254 261 I C 2.202 178.304 176.117 -0.025 0.000 1.129 261 I CA 0.408 61.764 61.300 0.092 0.000 1.455 261 I CB -0.042 37.961 38.000 0.005 0.000 1.111 261 I HN -0.087 nan 8.210 nan 0.000 0.433 262 K N 1.258 121.537 120.400 -0.202 0.000 2.052 262 K HA -0.200 4.122 4.320 0.002 0.000 0.215 262 K C -0.524 175.670 176.600 -0.678 0.000 1.053 262 K CA 2.026 57.948 56.287 -0.608 0.000 0.934 262 K CB -1.434 30.753 32.500 -0.523 0.000 0.717 262 K HN 0.299 nan 8.250 nan 0.000 0.450 263 P HA -0.195 nan 4.420 nan 0.000 0.218 263 P C 1.020 178.221 177.300 -0.165 0.000 1.148 263 P CA 1.601 64.600 63.100 -0.169 0.000 0.822 263 P CB -0.090 31.491 31.700 -0.198 0.000 0.784 264 Y N -0.339 119.897 120.300 -0.107 0.000 2.163 264 Y HA -0.106 4.445 4.550 0.002 0.000 0.288 264 Y C 2.645 178.497 175.900 -0.081 0.000 1.136 264 Y CA 0.768 58.830 58.100 -0.064 0.000 1.147 264 Y CB -1.448 36.974 38.460 -0.063 0.000 0.987 264 Y HN -0.159 nan 8.280 nan 0.000 0.509 265 L N -0.839 120.366 121.223 -0.029 0.000 1.989 265 L HA -0.219 4.123 4.340 0.002 0.000 0.211 265 L C 1.972 178.828 176.870 -0.023 0.000 1.071 265 L CA 1.826 56.604 54.840 -0.103 0.000 0.749 265 L CB -0.992 40.900 42.059 -0.277 0.000 0.890 265 L HN 0.071 nan 8.230 nan 0.000 0.431 266 F N 0.034 119.944 119.950 -0.066 0.000 2.171 266 F HA -0.140 4.388 4.527 0.002 0.000 0.300 266 F C 2.793 178.590 175.800 -0.005 0.000 1.090 266 F CA 1.466 59.368 58.000 -0.162 0.000 1.293 266 F CB -1.182 37.840 39.000 0.037 0.000 1.013 266 F HN 0.147 nan 8.300 nan 0.000 0.486 267 R N 0.484 121.114 120.500 0.216 0.000 2.081 267 R HA -0.110 4.232 4.340 0.002 0.000 0.235 267 R C 2.320 178.718 176.300 0.165 0.000 1.131 267 R CA 1.403 57.603 56.100 0.167 0.000 0.960 267 R CB -0.480 29.888 30.300 0.113 0.000 0.856 267 R HN 0.186 nan 8.270 nan 0.000 0.436 268 A N 0.494 123.405 122.820 0.151 0.000 1.969 268 A HA -0.079 4.242 4.320 0.002 0.000 0.218 268 A C 2.114 179.829 177.584 0.219 0.000 1.169 268 A CA 1.179 53.309 52.037 0.155 0.000 0.635 268 A CB -0.412 18.655 19.000 0.110 0.000 0.810 268 A HN 0.360 nan 8.150 nan 0.000 0.445 269 I N -0.495 120.206 120.570 0.219 0.000 2.252 269 I HA -0.177 3.995 4.170 0.002 0.000 0.245 269 I C 2.416 178.776 176.117 0.405 0.000 1.102 269 I CA 1.022 62.530 61.300 0.347 0.000 1.385 269 I CB -0.398 37.672 38.000 0.116 0.000 1.064 269 I HN 0.288 nan 8.210 nan 0.000 0.414 270 E N 1.081 121.461 120.200 0.300 0.000 2.038 270 E HA -0.258 4.094 4.350 0.002 0.000 0.195 270 E C 2.021 178.795 176.600 0.290 0.000 1.000 270 E CA 1.488 58.058 56.400 0.284 0.000 0.803 270 E CB -0.334 29.495 29.700 0.214 0.000 0.750 270 E HN 0.546 nan 8.360 nan 0.000 0.448 271 E N 0.434 120.780 120.200 0.244 0.000 2.110 271 E HA -0.100 4.252 4.350 0.002 0.000 0.193 271 E C 2.235 179.010 176.600 0.291 0.000 0.988 271 E CA 1.067 57.608 56.400 0.235 0.000 0.804 271 E CB 0.031 29.832 29.700 0.169 0.000 0.745 271 E HN 0.041 nan 8.360 nan 0.000 0.458 272 S N 0.062 115.952 115.700 0.317 0.000 2.356 272 S HA -0.158 4.314 4.470 0.002 0.000 0.223 272 S C 1.722 176.418 174.600 0.160 0.000 1.032 272 S CA 0.971 59.359 58.200 0.313 0.000 1.005 272 S CB -0.365 63.164 63.200 0.548 0.000 0.867 272 S HN 0.316 nan 8.310 nan 0.000 0.449 273 Y N 0.084 120.449 120.300 0.108 0.000 2.256 273 Y HA -0.205 4.346 4.550 0.002 0.000 0.288 273 Y C 2.291 178.209 175.900 0.030 0.000 1.155 273 Y CA 1.621 59.704 58.100 -0.028 0.000 1.203 273 Y CB -0.402 38.042 38.460 -0.027 0.000 0.980 273 Y HN 0.356 nan 8.280 nan 0.000 0.530 274 Y N 1.024 121.397 120.300 0.122 0.000 2.114 274 Y HA -0.232 4.319 4.550 0.002 0.000 0.284 274 Y C 2.096 178.003 175.900 0.010 0.000 1.143 274 Y CA 1.710 59.849 58.100 0.064 0.000 1.135 274 Y CB -0.367 38.136 38.460 0.071 0.000 0.980 274 Y HN -0.082 nan 8.280 nan 0.000 0.499 275 K N 0.135 120.543 120.400 0.012 0.000 2.209 275 K HA -0.146 4.175 4.320 0.002 0.000 0.204 275 K C 2.060 178.546 176.600 -0.191 0.000 1.048 275 K CA 1.432 57.660 56.287 -0.099 0.000 0.940 275 K CB -0.336 32.199 32.500 0.058 0.000 0.729 275 K HN 0.390 nan 8.250 nan 0.000 0.451 276 L N 1.129 122.221 121.223 -0.217 0.000 2.127 276 L HA -0.280 4.061 4.340 0.002 0.000 0.211 276 L C 1.655 178.331 176.870 -0.324 0.000 1.089 276 L CA 1.557 56.192 54.840 -0.342 0.000 0.757 276 L CB -0.861 40.905 42.059 -0.489 0.000 0.899 276 L HN 0.518 nan 8.230 nan 0.000 0.434 277 D N 0.158 120.390 120.400 -0.280 0.000 4.529 277 D HA -0.382 4.259 4.640 0.002 0.000 0.151 277 D C 0.774 176.964 176.300 -0.182 0.000 0.685 277 D CA 2.242 56.092 54.000 -0.249 0.000 1.198 277 D CB -0.946 39.707 40.800 -0.246 0.000 0.658 277 D HN 0.225 nan 8.370 nan 0.000 0.542 278 K N 0.728 121.021 120.400 -0.179 0.000 2.478 278 K HA 0.337 4.659 4.320 0.002 0.000 0.205 278 K C 0.033 176.534 176.600 -0.165 0.000 1.033 278 K CA -0.156 56.050 56.287 -0.134 0.000 1.091 278 K CB 0.705 33.146 32.500 -0.097 0.000 0.844 278 K HN 0.172 nan 8.250 nan 0.000 0.507 279 R N 1.159 121.496 120.500 -0.273 0.000 2.390 279 R HA 0.257 4.599 4.340 0.002 0.000 0.291 279 R C -0.331 175.822 176.300 -0.245 0.000 1.070 279 R CA -0.371 55.514 56.100 -0.358 0.000 1.014 279 R CB 0.775 30.591 30.300 -0.807 0.000 1.007 279 R HN -0.032 nan 8.270 nan 0.000 0.466 280 I N 5.584 126.111 120.570 -0.072 0.000 2.330 280 I HA 0.278 4.450 4.170 0.002 0.000 0.289 280 I C -2.050 174.175 176.117 0.180 0.000 1.001 280 I CA -3.112 58.199 61.300 0.018 0.000 1.193 280 I CB 1.206 39.234 38.000 0.047 0.000 1.345 280 I HN 0.321 nan 8.210 nan 0.000 0.461 281 P HA 0.351 nan 4.420 nan 0.000 0.288 281 P C -0.302 177.100 177.300 0.170 0.000 1.267 281 P CA -0.540 62.737 63.100 0.295 0.000 0.815 281 P CB 1.836 33.733 31.700 0.330 0.000 0.989 282 K N 0.712 121.195 120.400 0.139 0.000 2.358 282 K HA 0.426 4.748 4.320 0.002 0.000 0.200 282 K C 0.485 177.183 176.600 0.163 0.000 1.030 282 K CA -0.068 56.290 56.287 0.118 0.000 1.097 282 K CB 0.970 33.526 32.500 0.092 0.000 0.862 282 K HN 0.504 nan 8.250 nan 0.000 0.534 283 A N 1.574 124.488 122.820 0.156 0.000 2.435 283 A HA 0.761 5.083 4.320 0.002 0.000 0.304 283 A C -1.400 176.276 177.584 0.153 0.000 1.064 283 A CA -0.718 51.400 52.037 0.135 0.000 0.727 283 A CB 1.422 20.461 19.000 0.064 0.000 1.284 283 A HN 0.232 nan 8.150 nan 0.000 0.415 284 I N 0.693 121.266 120.570 0.006 0.000 2.752 284 I HA 0.662 4.834 4.170 0.002 0.000 0.295 284 I C -1.860 174.062 176.117 -0.326 0.000 1.219 284 I CA -0.418 60.814 61.300 -0.114 0.000 1.030 284 I CB 1.962 39.975 38.000 0.023 0.000 1.259 284 I HN 0.867 nan 8.210 nan 0.000 0.423 285 H N 4.665 123.642 119.070 -0.155 0.000 2.679 285 H HA 0.590 5.148 4.556 0.002 0.000 0.360 285 H C -1.150 174.100 175.328 -0.130 0.000 1.105 285 H CA -0.490 55.499 56.048 -0.099 0.000 1.196 285 H CB 2.497 32.209 29.762 -0.084 0.000 1.636 285 H HN 0.298 nan 8.280 nan 0.000 0.531 286 V N 3.954 123.886 119.914 0.030 0.000 2.427 286 V HA 0.328 4.450 4.120 0.002 0.000 0.286 286 V C -0.429 175.671 176.094 0.010 0.000 1.034 286 V CA -0.612 61.682 62.300 -0.009 0.000 0.893 286 V CB 1.544 33.362 31.823 -0.008 0.000 0.982 286 V HN 0.480 nan 8.190 nan 0.000 0.452 287 V N 4.136 124.043 119.914 -0.012 0.000 2.495 287 V HA 0.871 4.993 4.120 0.002 0.000 0.298 287 V C 0.192 176.271 176.094 -0.025 0.000 1.031 287 V CA -0.448 61.842 62.300 -0.016 0.000 0.871 287 V CB 1.674 33.481 31.823 -0.026 0.000 0.988 287 V HN 0.990 nan 8.190 nan 0.000 0.432 288 A N 4.095 126.900 122.820 -0.025 0.000 2.386 288 A HA 0.881 5.202 4.320 0.002 0.000 0.311 288 A C -1.083 176.480 177.584 -0.033 0.000 1.068 288 A CA -0.589 51.428 52.037 -0.033 0.000 0.743 288 A CB 1.971 20.953 19.000 -0.030 0.000 1.258 288 A HN 0.632 nan 8.150 nan 0.000 0.429 289 V N 2.781 122.670 119.914 -0.041 0.000 2.357 289 V HA 0.471 4.593 4.120 0.002 0.000 0.284 289 V C 0.787 176.858 176.094 -0.038 0.000 1.018 289 V CA -0.052 62.226 62.300 -0.037 0.000 0.841 289 V CB 1.257 33.056 31.823 -0.040 0.000 0.991 289 V HN 1.125 nan 8.190 nan 0.000 0.437 290 T N 0.875 115.412 114.554 -0.029 0.000 2.788 290 T HA 0.270 4.621 4.350 0.002 0.000 0.280 290 T C 1.090 175.776 174.700 -0.023 0.000 0.984 290 T CA -0.376 61.708 62.100 -0.026 0.000 0.972 290 T CB 1.081 69.937 68.868 -0.020 0.000 1.039 290 T HN 0.633 nan 8.240 nan 0.000 0.530 291 E N 0.868 121.057 120.200 -0.019 0.000 2.097 291 E HA -0.191 4.160 4.350 0.002 0.000 0.196 291 E C 0.947 177.542 176.600 -0.009 0.000 1.000 291 E CA 1.687 58.079 56.400 -0.012 0.000 0.804 291 E CB -0.197 29.498 29.700 -0.008 0.000 0.740 291 E HN 0.841 nan 8.360 nan 0.000 0.454 292 D N 0.395 120.789 120.400 -0.010 0.000 2.519 292 D HA -0.042 4.599 4.640 0.002 0.000 0.238 292 D C 0.393 176.687 176.300 -0.010 0.000 1.192 292 D CA -0.046 53.950 54.000 -0.008 0.000 0.835 292 D CB -0.073 40.722 40.800 -0.008 0.000 0.975 292 D HN 0.029 nan 8.370 nan 0.000 0.490 293 L N -0.371 120.844 121.223 -0.012 0.000 3.970 293 L HA -0.228 4.114 4.340 0.002 0.000 0.425 293 L C -0.021 176.839 176.870 -0.017 0.000 1.162 293 L CA 0.961 55.792 54.840 -0.015 0.000 0.968 293 L CB -2.098 39.954 42.059 -0.012 0.000 1.896 293 L HN 0.357 nan 8.230 nan 0.000 1.006 294 D N 0.170 120.560 120.400 -0.018 0.000 2.283 294 D HA 0.559 5.200 4.640 0.002 0.000 0.248 294 D C 0.290 176.576 176.300 -0.022 0.000 1.072 294 D CA -0.276 53.713 54.000 -0.019 0.000 0.929 294 D CB 0.974 41.764 40.800 -0.016 0.000 1.182 294 D HN 0.206 nan 8.370 nan 0.000 0.433 295 I N 2.288 122.844 120.570 -0.023 0.000 2.378 295 I HA 0.325 4.497 4.170 0.002 0.000 0.291 295 I C -0.299 175.803 176.117 -0.024 0.000 0.992 295 I CA -1.024 60.261 61.300 -0.026 0.000 1.154 295 I CB 1.862 39.844 38.000 -0.029 0.000 1.315 295 I HN 0.012 nan 8.210 nan 0.000 0.448 296 V N 5.945 125.846 119.914 -0.022 0.000 2.735 296 V HA 0.799 4.920 4.120 0.002 0.000 0.310 296 V C -0.506 175.581 176.094 -0.012 0.000 1.061 296 V CA -0.023 62.267 62.300 -0.016 0.000 0.913 296 V CB 2.312 34.127 31.823 -0.013 0.000 1.005 296 V HN 0.898 nan 8.190 nan 0.000 0.428 297 S N 6.672 122.370 115.700 -0.003 0.000 2.564 297 S HA 0.850 5.322 4.470 0.002 0.000 0.274 297 S C -1.326 173.305 174.600 0.051 0.000 1.124 297 S CA -1.067 57.144 58.200 0.018 0.000 0.869 297 S CB 2.443 65.645 63.200 0.002 0.000 1.105 297 S HN 0.758 nan 8.310 nan 0.000 0.472 298 R N 0.518 121.066 120.500 0.079 0.000 2.533 298 R HA 0.753 5.095 4.340 0.002 0.000 0.288 298 R C -0.049 176.297 176.300 0.076 0.000 1.039 298 R CA -0.329 55.817 56.100 0.076 0.000 0.909 298 R CB 1.601 31.920 30.300 0.031 0.000 1.195 298 R HN 1.056 nan 8.270 nan 0.000 0.438 299 G N 0.735 109.559 108.800 0.040 0.000 3.022 299 G HA2 0.783 4.744 3.960 0.002 0.000 0.284 299 G HA3 0.783 4.744 3.960 0.002 0.000 0.284 299 G C -1.322 173.429 174.900 -0.248 0.000 1.375 299 G CA -0.584 44.328 45.100 -0.313 0.000 0.902 299 G HN 0.391 nan 8.290 nan 0.000 0.538 300 R N -1.005 119.307 120.500 -0.313 0.000 2.644 300 R HA 0.470 4.811 4.340 0.002 0.000 0.257 300 R C -1.829 174.410 176.300 -0.100 0.000 1.082 300 R CA -0.461 55.528 56.100 -0.185 0.000 0.927 300 R CB 1.504 31.699 30.300 -0.175 0.000 1.258 300 R HN 0.566 nan 8.270 nan 0.000 0.459 301 T N 4.523 118.999 114.554 -0.130 0.000 2.772 301 T HA 0.465 4.817 4.350 0.002 0.000 0.288 301 T C -0.732 173.915 174.700 -0.088 0.000 0.994 301 T CA -0.256 61.838 62.100 -0.009 0.000 0.951 301 T CB 0.157 69.015 68.868 -0.017 0.000 0.933 301 T HN 0.222 nan 8.240 nan 0.000 0.447 302 F N 4.315 124.187 119.950 -0.131 0.000 2.371 302 F HA 0.354 4.882 4.527 0.002 0.000 0.329 302 F C -0.874 174.792 175.800 -0.224 0.000 1.107 302 F CA -2.373 55.481 58.000 -0.243 0.000 1.137 302 F CB 0.663 39.389 39.000 -0.457 0.000 1.214 302 F HN 0.335 nan 8.300 nan 0.000 0.536 303 P HA -0.079 nan 4.420 nan 0.000 0.233 303 P C -0.513 176.838 177.300 0.085 0.000 1.167 303 P CA 1.280 64.394 63.100 0.024 0.000 0.770 303 P CB -0.193 31.547 31.700 0.066 0.000 0.837 304 H N -2.779 116.394 119.070 0.171 0.000 2.864 304 H HA 0.699 5.257 4.556 0.002 0.000 0.354 304 H C 0.380 175.777 175.328 0.114 0.000 1.208 304 H CA -1.044 55.077 56.048 0.121 0.000 1.191 304 H CB 0.048 29.871 29.762 0.101 0.000 1.889 304 H HN -0.126 nan 8.280 nan 0.000 0.574 305 G N -0.209 108.752 108.800 0.267 0.000 2.594 305 G HA2 0.383 4.344 3.960 0.002 0.000 0.243 305 G HA3 0.383 4.344 3.960 0.002 0.000 0.243 305 G C -0.442 174.570 174.900 0.187 0.000 1.229 305 G CA -0.719 44.485 45.100 0.173 0.000 0.843 305 G HN 0.615 nan 8.290 nan 0.000 0.578 306 I N 1.468 122.080 120.570 0.071 0.000 2.312 306 I HA 0.197 4.368 4.170 0.002 0.000 0.290 306 I C 0.855 177.026 176.117 0.090 0.000 1.008 306 I CA -0.497 60.802 61.300 -0.002 0.000 1.226 306 I CB 1.496 39.460 38.000 -0.060 0.000 1.371 306 I HN 0.545 nan 8.210 nan 0.000 0.468 307 S N 5.438 121.162 115.700 0.040 0.000 2.614 307 S HA 0.201 4.672 4.470 0.002 0.000 0.265 307 S C 1.072 175.609 174.600 -0.104 0.000 1.303 307 S CA -0.583 57.620 58.200 0.006 0.000 1.000 307 S CB 1.665 64.844 63.200 -0.035 0.000 0.935 307 S HN 0.752 nan 8.310 nan 0.000 0.551 308 K N 0.585 120.765 120.400 -0.367 0.000 2.063 308 K HA -0.183 4.139 4.320 0.002 0.000 0.208 308 K C 1.595 178.082 176.600 -0.188 0.000 1.048 308 K CA 1.914 57.796 56.287 -0.676 0.000 0.928 308 K CB -0.324 31.721 32.500 -0.759 0.000 0.713 308 K HN 0.720 nan 8.250 nan 0.000 0.442 309 E N -0.145 119.957 120.200 -0.163 0.000 2.077 309 E HA -0.131 4.220 4.350 0.002 0.000 0.193 309 E C 1.965 178.570 176.600 0.008 0.000 0.989 309 E CA 1.794 58.129 56.400 -0.109 0.000 0.800 309 E CB -0.547 29.079 29.700 -0.124 0.000 0.746 309 E HN 0.269 nan 8.360 nan 0.000 0.452 310 T N 0.436 114.985 114.554 -0.008 0.000 2.746 310 T HA -0.145 4.207 4.350 0.002 0.000 0.267 310 T C 1.907 176.643 174.700 0.060 0.000 1.039 310 T CA 1.400 63.506 62.100 0.010 0.000 1.142 310 T CB -0.379 68.449 68.868 -0.067 0.000 0.866 310 T HN 0.304 nan 8.240 nan 0.000 0.444 311 A N -0.009 122.874 122.820 0.105 0.000 1.972 311 A HA -0.062 4.260 4.320 0.002 0.000 0.219 311 A C 2.015 179.730 177.584 0.217 0.000 1.169 311 A CA 1.235 53.417 52.037 0.242 0.000 0.635 311 A CB -0.937 18.350 19.000 0.478 0.000 0.810 311 A HN 0.565 nan 8.150 nan 0.000 0.446 312 Y N 1.229 121.562 120.300 0.056 0.000 2.114 312 Y HA -0.270 4.281 4.550 0.002 0.000 0.284 312 Y C 3.249 179.219 175.900 0.116 0.000 1.143 312 Y CA 2.277 60.402 58.100 0.041 0.000 1.135 312 Y CB -0.143 38.208 38.460 -0.181 0.000 0.980 312 Y HN 0.512 nan 8.280 nan 0.000 0.499 313 S N -0.579 115.259 115.700 0.230 0.000 2.357 313 S HA -0.196 4.276 4.470 0.002 0.000 0.221 313 S C 1.883 176.592 174.600 0.182 0.000 1.031 313 S CA 1.271 59.583 58.200 0.187 0.000 0.982 313 S CB -0.510 62.771 63.200 0.136 0.000 0.853 313 S HN 0.380 nan 8.310 nan 0.000 0.458 314 E N 2.420 122.731 120.200 0.184 0.000 2.160 314 E HA -0.136 4.215 4.350 0.002 0.000 0.195 314 E C 2.157 178.854 176.600 0.162 0.000 0.991 314 E CA 1.531 58.053 56.400 0.204 0.000 0.810 314 E CB -0.585 29.279 29.700 0.273 0.000 0.742 314 E HN 0.744 nan 8.360 nan 0.000 0.466 315 S N -1.061 114.731 115.700 0.154 0.000 2.383 315 S HA -0.114 4.357 4.470 0.002 0.000 0.227 315 S C 2.119 176.779 174.600 0.100 0.000 1.026 315 S CA 1.180 59.446 58.200 0.109 0.000 0.981 315 S CB -0.604 62.658 63.200 0.102 0.000 0.818 315 S HN 0.123 nan 8.310 nan 0.000 0.472 316 V N 2.352 122.356 119.914 0.150 0.000 2.343 316 V HA -0.144 3.977 4.120 0.002 0.000 0.247 316 V C 2.747 178.894 176.094 0.089 0.000 1.051 316 V CA 1.971 64.346 62.300 0.126 0.000 1.036 316 V CB -0.727 31.212 31.823 0.193 0.000 0.654 316 V HN 0.502 nan 8.190 nan 0.000 0.451 317 K N 0.003 120.463 120.400 0.100 0.000 1.991 317 K HA -0.154 4.168 4.320 0.002 0.000 0.212 317 K C 2.131 178.764 176.600 0.055 0.000 1.049 317 K CA 1.612 57.946 56.287 0.077 0.000 0.932 317 K CB -0.483 32.070 32.500 0.088 0.000 0.717 317 K HN 0.335 nan 8.250 nan 0.000 0.441 318 L N 0.964 122.220 121.223 0.056 0.000 2.081 318 L HA -0.226 4.116 4.340 0.002 0.000 0.212 318 L C 2.518 179.402 176.870 0.023 0.000 1.080 318 L CA 0.600 55.461 54.840 0.034 0.000 0.754 318 L CB -0.525 41.552 42.059 0.030 0.000 0.893 318 L HN 0.203 nan 8.230 nan 0.000 0.433 319 L N -0.363 120.873 121.223 0.022 0.000 2.093 319 L HA -0.196 4.145 4.340 0.002 0.000 0.208 319 L C 2.503 179.378 176.870 0.009 0.000 1.085 319 L CA 1.675 56.519 54.840 0.006 0.000 0.755 319 L CB -0.550 41.504 42.059 -0.008 0.000 0.904 319 L HN 0.226 nan 8.230 nan 0.000 0.435 320 Q N -0.543 119.270 119.800 0.020 0.000 2.124 320 Q HA -0.255 4.087 4.340 0.002 0.000 0.202 320 Q C 2.253 178.263 176.000 0.016 0.000 0.977 320 Q CA 1.823 57.638 55.803 0.020 0.000 0.850 320 Q CB -0.156 28.600 28.738 0.031 0.000 0.901 320 Q HN 0.505 nan 8.270 nan 0.000 0.429 321 K N 0.838 121.248 120.400 0.017 0.000 2.026 321 K HA -0.154 4.167 4.320 0.002 0.000 0.208 321 K C 1.944 178.549 176.600 0.008 0.000 1.048 321 K CA 1.110 57.405 56.287 0.013 0.000 0.929 321 K CB -0.044 32.464 32.500 0.014 0.000 0.713 321 K HN 0.136 nan 8.250 nan 0.000 0.439 322 I N 1.036 121.610 120.570 0.007 0.000 2.127 322 I HA -0.328 3.844 4.170 0.002 0.000 0.241 322 I C 2.255 178.372 176.117 0.000 0.000 1.075 322 I CA 1.284 62.585 61.300 0.002 0.000 1.334 322 I CB -0.295 37.704 38.000 -0.001 0.000 1.040 322 I HN 0.202 nan 8.210 nan 0.000 0.405 323 L N 0.165 121.388 121.223 0.000 0.000 2.079 323 L HA -0.215 4.126 4.340 0.002 0.000 0.210 323 L C 2.681 179.552 176.870 0.002 0.000 1.081 323 L CA 1.156 55.996 54.840 -0.000 0.000 0.752 323 L CB -0.536 41.523 42.059 0.001 0.000 0.896 323 L HN 0.313 nan 8.230 nan 0.000 0.433 324 E N 0.456 120.659 120.200 0.005 0.000 2.107 324 E HA -0.182 4.170 4.350 0.002 0.000 0.191 324 E C 1.781 178.383 176.600 0.003 0.000 0.982 324 E CA 1.141 57.544 56.400 0.005 0.000 0.809 324 E CB 0.209 29.914 29.700 0.008 0.000 0.756 324 E HN 0.537 nan 8.360 nan 0.000 0.459 325 E N 0.090 120.292 120.200 0.002 0.000 2.442 325 E HA 0.002 4.353 4.350 0.002 0.000 0.195 325 E C 0.044 176.643 176.600 -0.001 0.000 1.030 325 E CA 0.046 56.446 56.400 0.001 0.000 0.869 325 E CB 0.468 30.168 29.700 0.001 0.000 0.857 325 E HN 0.041 nan 8.360 nan 0.000 0.505 326 D N 0.315 120.714 120.400 -0.002 0.000 2.757 326 D HA 0.030 4.672 4.640 0.002 0.000 0.249 326 D C 0.196 176.494 176.300 -0.004 0.000 1.168 326 D CA -0.066 53.932 54.000 -0.004 0.000 0.870 326 D CB 1.332 42.128 40.800 -0.006 0.000 1.411 326 D HN 0.038 nan 8.370 nan 0.000 0.525 327 E N 2.248 122.446 120.200 -0.004 0.000 2.427 327 E HA 0.027 4.379 4.350 0.002 0.000 0.196 327 E C 0.307 176.904 176.600 -0.005 0.000 1.028 327 E CA 0.133 56.531 56.400 -0.003 0.000 0.864 327 E CB 0.470 30.168 29.700 -0.003 0.000 0.813 327 E HN 0.184 nan 8.360 nan 0.000 0.514 328 R N 1.946 122.441 120.500 -0.007 0.000 2.641 328 R HA 0.198 4.540 4.340 0.002 0.000 0.269 328 R C 0.252 176.546 176.300 -0.010 0.000 1.074 328 R CA -0.174 55.921 56.100 -0.008 0.000 1.133 328 R CB 0.718 31.012 30.300 -0.010 0.000 1.029 328 R HN -0.030 nan 8.270 nan 0.000 0.488 329 K N 1.638 122.031 120.400 -0.011 0.000 2.258 329 K HA 0.174 4.495 4.320 0.002 0.000 0.264 329 K C 0.114 176.701 176.600 -0.022 0.000 1.007 329 K CA 0.016 56.295 56.287 -0.014 0.000 0.941 329 K CB 0.569 33.062 32.500 -0.011 0.000 0.966 329 K HN 0.375 nan 8.250 nan 0.000 0.480 330 I N 2.322 122.873 120.570 -0.031 0.000 2.353 330 I HA 0.157 4.329 4.170 0.002 0.000 0.293 330 I C 1.454 177.531 176.117 -0.067 0.000 0.992 330 I CA -0.172 61.100 61.300 -0.046 0.000 1.268 330 I CB 1.494 39.464 38.000 -0.050 0.000 1.387 330 I HN 0.683 nan 8.210 nan 0.000 0.478 331 R N 5.358 125.816 120.500 -0.070 0.000 2.103 331 R HA 0.274 4.616 4.340 0.002 0.000 0.212 331 R C 0.227 176.448 176.300 -0.132 0.000 1.107 331 R CA 0.381 56.429 56.100 -0.086 0.000 1.025 331 R CB 0.593 30.860 30.300 -0.055 0.000 0.929 331 R HN 0.545 nan 8.270 nan 0.000 0.456 332 R N 0.302 120.735 120.500 -0.111 0.000 2.686 332 R HA 0.386 4.727 4.340 0.002 0.000 0.283 332 R C -1.519 174.720 176.300 -0.102 0.000 0.978 332 R CA -0.884 55.142 56.100 -0.124 0.000 0.897 332 R CB 2.219 32.470 30.300 -0.082 0.000 1.192 332 R HN 0.026 nan 8.270 nan 0.000 0.457 333 I N 0.408 120.913 120.570 -0.108 0.000 2.608 333 I HA 0.703 4.874 4.170 0.002 0.000 0.295 333 I C -0.568 175.529 176.117 -0.033 0.000 1.049 333 I CA -0.153 61.107 61.300 -0.067 0.000 1.063 333 I CB 2.312 40.269 38.000 -0.072 0.000 1.248 333 I HN 0.764 nan 8.210 nan 0.000 0.424 334 G N 5.140 113.925 108.800 -0.025 0.000 2.649 334 G HA2 0.676 4.637 3.960 0.002 0.000 0.290 334 G HA3 0.676 4.637 3.960 0.002 0.000 0.290 334 G C -1.818 173.063 174.900 -0.033 0.000 1.426 334 G CA -0.242 44.851 45.100 -0.011 0.000 0.794 334 G HN 1.043 nan 8.290 nan 0.000 0.483 335 V N -2.333 117.553 119.914 -0.047 0.000 2.925 335 V HA 0.961 5.082 4.120 0.002 0.000 0.311 335 V C -0.752 175.212 176.094 -0.217 0.000 1.104 335 V CA -1.292 60.913 62.300 -0.157 0.000 0.954 335 V CB 1.922 33.635 31.823 -0.182 0.000 1.022 335 V HN 1.024 nan 8.190 nan 0.000 0.427 336 R N 2.285 122.575 120.500 -0.350 0.000 2.574 336 R HA 0.761 5.103 4.340 0.002 0.000 0.288 336 R C -2.079 173.975 176.300 -0.410 0.000 1.004 336 R CA -0.405 55.548 56.100 -0.245 0.000 0.895 336 R CB 1.873 32.133 30.300 -0.067 0.000 1.191 336 R HN 0.727 nan 8.270 nan 0.000 0.444 337 F N 2.195 122.215 119.950 0.118 0.000 2.480 337 F HA 0.648 5.177 4.527 0.002 0.000 0.329 337 F C 0.302 176.131 175.800 0.048 0.000 1.091 337 F CA -0.153 57.916 58.000 0.114 0.000 0.972 337 F CB 2.311 41.380 39.000 0.116 0.000 1.150 337 F HN 0.700 nan 8.300 nan 0.000 0.467 338 S N 0.147 115.873 115.700 0.044 0.000 2.752 338 S HA 0.579 5.051 4.470 0.002 0.000 0.284 338 S C -1.078 173.234 174.600 -0.479 0.000 1.189 338 S CA -1.375 56.552 58.200 -0.456 0.000 0.835 338 S CB 1.639 64.713 63.200 -0.211 0.000 1.192 338 S HN 0.613 nan 8.310 nan 0.000 0.506 339 K N 0.346 120.410 120.400 -0.560 0.000 3.393 339 K HA -0.132 4.189 4.320 0.002 0.000 0.272 339 K C -1.181 175.325 176.600 -0.157 0.000 1.004 339 K CA 0.330 56.454 56.287 -0.272 0.000 0.764 339 K CB -2.022 30.426 32.500 -0.087 0.000 1.373 339 K HN 0.426 nan 8.250 nan 0.000 0.458 340 F N 0.875 120.850 119.950 0.042 0.000 2.518 340 F HA 0.181 4.710 4.527 0.002 0.000 0.359 340 F C 1.708 177.522 175.800 0.023 0.000 1.118 340 F CA -0.775 57.238 58.000 0.023 0.000 1.287 340 F CB 0.192 39.196 39.000 0.007 0.000 1.132 340 F HN 0.030 nan 8.300 nan 0.000 0.587 341 I N 1.686 122.387 120.570 0.219 0.000 2.779 341 I HA 0.487 4.659 4.170 0.002 0.000 0.285 341 I C 0.411 176.594 176.117 0.111 0.000 1.134 341 I CA 0.589 61.966 61.300 0.128 0.000 1.398 341 I CB 0.635 38.695 38.000 0.100 0.000 1.404 341 I HN 0.830 nan 8.210 nan 0.000 0.587 342 E N 0.000 120.248 120.200 0.081 0.000 2.725 342 E HA 0.000 4.351 4.350 0.002 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440